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A novel series of substituted benzofuran-tethered triazolylcarbazoles was synthesized in good to high yields (65–89%) via S-alkylation of benzofuran-based triazoles with 2-bromo-N-(9-ethyl-9H-carbazol-3-yl)acetamide. The inhibitory potency of the synthesized compounds against SARS-CoV-2 was evaluated by enacting molecular docking against its three pivotal proteins, namely, Mpro (main protease; PDB ID: 6LU7), the spike glycoprotein (PDB ID: 6WPT), and RdRp (RNA-dependent RNA polymerase; PDB ID: 6M71). The docking results indicated strong binding affinities between SARS-CoV-2 proteins and the synthesized compounds, which were thereby expected to obstruct the function of SARS proteins. Among the synthesized derivatives, the compounds 9e, 9h, 9i, and 9j exposited the best binding scores of −8.77, −8.76, −8.87, and −8.85 Kcal/mol against Mpro, respectively, −6.69, −6.54, −6.44, and −6.56 Kcal/mol against the spike glycoprotein, respectively, and −7.61, −8.10, −8.01, and −7.54 Kcal/mol against RdRp, respectively. Furthermore, the binding scores of 9b (−8.83 Kcal/mol) and 9c (−8.92 Kcal/mol) against 6LU7 are worth mentioning. Regarding the spike glycoprotein, 9b, 9d, and 9f expressed high binding energies of −6.43, −6.38, and −6.41 Kcal/mol, accordingly. Correspondingly, the binding affinity of 9g (−7.62 Kcal/mol) against RdRp is also noteworthy. Furthermore, the potent compounds were also subjected to ADMET analysis to evaluate their pharmacokinetic properties, suggesting that the compounds 9e, 9h, 9i, and 9j exhibited comparable values. These potent compounds may be selected as inhibitory agents and provide a pertinent context for further investigations. [ABSTRACT FROM AUTHOR]

Background: The worldwide misuse of antibiotics is one of the main factors in microbial resistance that is a serious threat worldwide. Alternative strategies are needed to overcome this issue. Objectives: In this study, a novel strategy was adopted to suppress the growth of resistant pathogens through immobilization of silver nanoparticles (AgNPs) in gum of Moringa oleifera. Methods: The AgNPs were prepared from the leaves of Moringa oleifera and subsequently characterized through UV-spectrophotometry, FTIR, SEM, and XRD. The differential ratios of characterized AgNPs were immobilized with gum of M. oleifera and investigated for antimicrobial potential against highly resistant pathogens. Results: The immobilized AgNPs displayed promising activities against highly resistant B. subtilis (23.6 mm; 50 µL:200 µL), E. coli (19.3 mm; 75 µL:200 µL), K. pneumoniae (22 mm; 200 µL:200 µL), P. mirabilis (16.3 mm; 100 µL:200 µL), P. aeruginosa (22 mm; 175 µL:200 µL), and S. typhi (19.3; 25 µL:200 µL) than either AgNPs alone or gum. The immobilized AgNPs released positive sliver ions that easily attached to negatively charged bacterial cells. After attachment and permeation to bacterial cells, the immobilized NPs alter the cell membrane permeability, protein/enzymes denaturation, oxidative stress (ROS), damage DNA, and change the gene expression level. It has been mechanistically considered that the immobilized AgNPs can kill bacteria by damaging their cell membranes, dephosphorylating tyrosine residues during their signal transduction pathways, inducing cell apoptosis, rupturing organelles, and inhibiting cell division, which finally leads to cell death. Conclusions: This study proposes a potential alternative drug for curing various infections. [ABSTRACT FROM AUTHOR]

Background/Objectives: Inflammation and analgesia are two prominent symptoms and often lead to chronic medical conditions. To control inflammation and analgesia, many marketed drugs are in practice but the majority of them have severe side effects. Methods: This study involved the synthesis of a pivalate-based Michael product and evaluated it for in vitro COX-1, COX-2, and 5-LOX inhibitory potentials using specific assays. Molecular docking studies were also assessed. Based on the in vitro results, the compound was also subjected to in vivo anti-inflammatory and antinociceptive studies. Results: The pivalate-based Michael product (MAK01) was synthesized by an organocatalytic asymmetric Michael addition of ethyl isobutyrate to N-phenylmaleimide with an isolated yield of 96%. The structure of the compound was confirmed through 1H and 13C NMR analyses. The observed IC50 values for COX-1, COX-2, and 5-LOX were 314, 130, and 105 μg/mL, respectively. The molecular docking studies on the synthesized compound showed binding interactions with the minimized pockets of the respective enzymes. In a carrageenan model, a percent reduction in edema when administered at 10 mg/kg (a reduction of 33.3 ± 0.77% at the second hour), 20 mg/kg (a reduction of 34.7 ± 0.74% at the second hour), and 30 mg/kg (a reduction of 40.58% ± 0.84% after the fifth hour) was observed. The compound showed a significant response at concentrations of 50, 100, and 150 mg/kg with latency times of 10.32 ± 0.82, 12.16 ± 0.51, and 12.93 ± 0.45 s, respectively. Conclusion: In this study, we synthesized a pivalate-based Michael product for the first time. Moreover, based on its rationality and potency, it was found to be an effective future medicine for the management of analgesia and inflammation. [ABSTRACT FROM AUTHOR]

The fundamental existence of any living organism necessitates the availability of pure and safe water. The ever-increasing population has led to extensive industrialization and urbanization, which have subsequently escalated micropollutants and water contamination. The environmental impact on various life forms poses a dire need for research in effective environmental management. Versatile technologies involving multiple approaches, including physiochemical and biological bioremediation strategies, draw insights from environmental biology. Metabolic annihilation mediated by microbes shows significant potential in the bioconversion of toxic micropollutants to tolerable limits. Environmentally friendly, cost-effective, and sustainable strategies are envisaged for efficient environmental protection. Phytoremediation technology, especially floating wetland treatments, facilitates micropollutant elimination, landscape management, ecosystem conservation, and aesthetic enhancement in diverse environments. The incorporation of nanomaterials in the bioremediation of toxic micropollutants augments novel and innovative strategies for water pollution abatement. This paper offers a novel strategy that combines nanomaterials to improve micropollutant degradation with bioremediation techniques, particularly the creative application of phytoremediation technologies like floating wetlands. Combining these techniques offers a novel viewpoint on long-term, affordable approaches to reducing water pollution. Additionally, the review proposes a forward-looking strategic framework that addresses the accumulation and refractory nature of micropollutants, which has not been thoroughly explored in previous literature. [ABSTRACT FROM AUTHOR]

Enterococcus faecalis is a prevalent opportunistic pathogen associated with chicken embryonic and neonatal chick mortality, posing a significant challenge in poultry farming. In the current study, E. faecalis strain EF6, isolated from a recent hatchery outbreak, served as the host bacterium for the isolation of a novel phage EFP6, capable of lysing E. faecalis. Transmission electron microscopy revealed a hexagonal head and a short tail, classifying EFP6 as a member of the Autographiviridae family. EFP6 showed sensitivity to ultraviolet radiation and resistance to chloroform. The lytic cycle duration of EFP6 was determined to be 50 min, highlighting its efficacy in host eradication. With an optimal multiplicity of infection of 0.001, EFP6 exhibited a narrow lysis spectrum and strong specificity towards host strains. Additionally, EFP6 demonstrated optimal growth conditions at 40 °C and pH 8.0. Whole genome sequencing unveiled a genome length of 18,147 bp, characterized by a GC concentration of 33.21% and comprising 25 open reading frames. Comparative genomic assessment underscored its collinearity with related phages, notably devoid of lysogenic genes, thus ensuring genetic stability. This in-depth characterization forms the basis for understanding the biological attributes of EFP6 and its potential utilization in phage therapy, offering promising prospects for mitigating E. faecalis-associated poultry infections. [ABSTRACT FROM AUTHOR]

Simple Summary: The current study aimed to investigate the virulence and resistance genes associated with Klebsiella pneumoniae isolated from the farms of four animal species in selected areas of Xinjiang, China, encompassing cows, sheep, chickens, and pigs. The sensitivity to antibiotics was evaluated. Genetic diversity was assessed using wzi allele typing and multilocus sequence typing. The findings shed light on the antibiotic resistance patterns and genetic diversity among K. pneumoniae isolates originating from different animal sources, highlighting the potential for inter-species transmission of this bacterium. Klebsiella pneumoniae (K. pneumoniae) is recognized as a zoonotic pathogen with an increasing threat to livestock and poultry. However, research on K. pneumoniae of animal origin remains limited. To address the gap, a comprehensive investigation was carried out by collecting a total of 311 samples from the farms of four animal species (dairy cow, chicken, sheep, and pig) in selected areas of Xinjiang, China. Isolates were identified by khe gene amplification and 16S rRNA gene sequencing. Genotyping of K. pneumonia isolates was performed using wzi typing and multilocus sequence typing (MLST). PCR was employed to identify virulence and resistance genes. An antibiotic susceptibility test was conducted using the Kirby–Bauer method. The findings revealed an isolation of 62 K. pneumoniae strains, with an average isolation rate of 19.94%, with the highest proportion originating from cattle sources (33.33%). Over 85.00% of these isolates harbored six virulence genes (wabG, uge, fimH, markD, entB, and ureA); while more than 75.00% of isolates possessed four resistance genes (blaTEM, blaSHV, oqxA, and gyrA). All isolates exhibited complete resistance to ampicillin and demonstrated substantial resistance to sulfisoxazole, amoxicillin/clavulanic acid, and enrofloxacin, with an antibiotic resistance rate of more than 50%. Furthermore, 48.39% (30/62) of isolates were classified as multidrug-resistant (MDR) strains, with a significantly higher isolation rate observed in the swine farms (66.67%) compared to other farms. Genetic characterization revealed the classification of the 62 isolates into 30 distinct wzi allele types or 35 different sequence types (STs). Notably, we identified K. pneumoniae strains of dairy and swine origin belonging to the same ST42 and wzi33-KL64 types, as well as strains of dairy and chicken origin belonging to the same wzi31-KL31-K31 type. These findings emphasize the widespread occurrence of drug-resistant K. pneumoniae across diverse animal sources in Xinjiang, underscoring the high prevalence of multidrug resistance. Additionally, our results suggest the potential for animal-to-animal transmission of K. pneumoniae and there was a correlation between virulence genes and antibiotic resistance genes. Moreover, the current study provides valuable data on the prevalence, antibiotic resistance, and genetic diversity of K. pneumoniae originating from diverse animal sources in Xinjiang, China. [ABSTRACT FROM AUTHOR]

The Petasis reaction, also called the Petasis Borono–Mannich reaction, is a multicomponent reaction that couples a carbonyl derivative, an amine and boronic acids to yield substituted amines. The reaction proceeds efficiently in the presence or absence of a specific catalyst and solvent. By employing this reaction, a diverse range of chiral derivatives can easily be obtained, including α-amino acids. A broad substrate scope, high yields, distinct functional group tolerance and the availability of diverse catalytic systems constitute key features of this reaction. In this review article, attention has been drawn toward the recently reported methodologies for executing the Petasis reaction to produce structurally simple to complex aryl/allyl amino scaffolds. [ABSTRACT FROM AUTHOR]

Cities face a significant challenge due to increasing traffic congestion and the rising number of vehicles. Developed countries have introduced smart traffic management systems as a solution to mitigate congestion and improve traffic flow. These systems employ various techniques such as image processing, radar sensing, ultrasonic and microwave detectors, and other sensors. However, each of these methods has its drawbacks, including susceptibility to weather conditions, high costs, and low accuracy. Intelligent traffic control methods like inductive loop detection, wireless sensor networks, and video data analysis have proven to be efficient. However, they suffer from lengthy installation processes and high installation and maintenance expenses. In response to this issue, this article proposes a system that can detect lane density and adjust traffic signal timers accordingly to optimize traffic flow. The proposed system utilizes IR sensors and load sensors to calculate the density of each lane at an intersection, and an RFID system is implemented to accommodate emergency response vehicles. This system is centered around an ATmega 2560 chip. To demonstrate the effectiveness of the proposed approach, real-time experiments were conducted on a scaled-down model of the system. The results showed promising outcomes. The authors argue that this system could serve as a cost-effective and efficient solution for managing traffic in cities, particularly in Pakistan. [ABSTRACT FROM AUTHOR]

Background: Diabetes mellitus (DM) is a non-communicable, life-threatening syndrome that is present all over the world. The use of eco-friendly, cost-effective, and green-synthesised nanoparticles as a medicinal therapy in the treatment of DM is an attractive option. Objective: In the present study, silver nanoparticles (AI-AgNPs) were biosynthesized through the green synthesis method using Azadirachta indica seed extract to evaluate their anti-diabetic potentials. Methods: These nanoparticles were characterized by using UV-visible spectroscopy, Fourier transform infrared spectrophotometers (FTIR), scanning electron microscopy (SEM), DLS, and X-ray diffraction (XRD). The biosynthesized AI-AgNPs and crude extracts of Azadirachta indica seeds were evaluated for anti-diabetic potentials using glucose adsorption assays, glucose uptake by yeast cells assays, and alpha-amylase inhibitory assays. Results: Al-AgNPs showed the highest activity (75 ± 1.528%), while crude extract showed (63 ± 2.5%) glucose uptake by yeast at 80 µg/mL. In the glucose adsorption assay, the highest activity of Al-AgNPs was 10.65 ± 1.58%, while crude extract showed 8.32 ± 0.258% at 30 mM, whereas in the alpha-amylase assay, Al-AgNPs exhibited the maximum activity of 73.85 ± 1.114% and crude extract 65.85 ± 2.101% at 100 µg/mL. The assay results of AI-AgNPs and crude showed substantial dose-dependent activities. Further, anti-diabetic potentials were also investigated in streptozotocin-induced diabetic mice. Mice were administered with AI-AgNPs (10 to 40 mg/kg b.w) for 30 days. Conclusions: The results showed a considerable drop in blood sugar levels, including pancreatic and liver cell regeneration, demonstrating that AI-AgNPs have strong anti-diabetic potential. [ABSTRACT FROM AUTHOR]

Benzofuran, 1,3,4-oxadiazole, and 1,2,4-triazole are privileged heterocyclic moieties that display the most promising and wide spectrum of biological activities against a wide variety of diseases. In the current study, benzofuran-1,3,4-oxadiazole BF1–BF7 and benzofuran-1,2,4-triazole compounds BF8–BF15 were tested against HCV NS5B RNA-dependent RNA polymerase (RdRp) utilizing structure-based screening via a computer-aided drug design (CADD) approach. A molecular docking approach was applied to evaluate the binding potential of benzofuran-appended 1,3,4-oxadiazole and 1,2,4-triazole BF1–BF15 molecules. Benzofuran-1,3,4-oxadiazole scaffolds BF1–BF7 showed lesser binding affinities (−12.63 to −14.04 Kcal/mol) than benzofuran-1,2,4-triazole scaffolds BF8–BF15 (−14.11 to −16.09 Kcal/mol) against the HCV NS5B enzyme. Molecular docking studies revealed the excellent binding affinity scores exhibited by benzofuran-1,2,4-triazole structural motifs BF-9 (−16.09 Kcal/mol), BF-12 (−15.75 Kcal/mol), and BF-13 (−15.82 Kcal/mol), respectively, which were comparatively better than benzofuran-based HCV NS5B inhibitors' standard reference drug Nesbuvir (−15.42 Kcal/mol). A molecular dynamics simulation assay was also conducted to obtain valuable insights about the enzyme–compounds interaction profile and structural stability, which indicated the strong intermolecular energies of the BF-9+NS5B complex and the BF-12+NS5B complex as per the MM-PBSA method, while the BF-12+NS5B complex was the most stable system as per the MM-GBSA calculation. The drug-likeness and ADMET studies of all the benzofuran-1,2,4-triazole derivatives BF8–BF15 revealed that these compounds possessed good medicinal chemistry profiles in agreement with all the evaluated parameters for being drugs. The molecular docking affinity scores, MM-PBSA/MM-GBSA and MD-simulation stability analysis, drug-likeness profiling, and ADMET study assessment indicated that N-4-fluorophenyl-S-linked benzofuran-1,2,4-triazole BF-12 could be a future promising anti-HCV NS5B RdRp inhibitor therapeutic drug candidate that has a structural agreement with the Nesbuvir standard reference drug. [ABSTRACT FROM AUTHOR]

Molecular hybridization has emerged as the prime and most significant approach for the development of novel anticancer chemotherapeutic agents for combating cancer. In this pursuit, a novel series of indole–1,2,4-triazol-based N-phenyl acetamide structural motifs 8a–f were synthesized and screened against the in vitro hepatocellular cancer Hep-G2 cell line. The MTT assay was applied to determine the anti-proliferative potential of novel indole–triazole compounds 8a–f, which displayed cytotoxicity potential as cell viabilities at 100 µg/mL concentration, by using ellipticine and doxorubicin as standard reference drugs. The remarkable prominent bioactive structural hybrids 8a, 8c, and 8f demonstrated good-to-excellent anti-Hep-G2 cancer chemotherapeutic potential, with a cell viability of (11.72 ± 0.53), (18.92 ± 1.48), and (12.93 ± 0.55), respectively. The excellent cytotoxicity efficacy against the liver cancer cell line Hep-G2 was displayed by the 3,4-dichloro moiety containing indole–triazole scaffold 8b, which had the lowest cell viability (10.99 ± 0.59) compared with the standard drug ellipticine (cell viability = 11.5 ± 0.55) but displayed comparable potency in comparison with the standard drug doxorubicin (cell viability = 10.8 ± 0.41). The structure–activity relationship (SAR) of indole–triazoles 8a–f revealed that the 3,4-dichlorophenyl-based indole–triazole structural hybrid 8b displayed excellent anti-Hep-G2 cancer chemotherapeutic efficacy. The in silico approaches such as molecular docking scores, molecular dynamic simulation stability data, DFT, ADMET studies, and in vitro pharmacological profile clearly indicated that indole–triazole scaffold 8b could be the lead anti-Hep-G2 liver cancer therapeutic agent and a promising anti-Hep-G2 drug candidate for further clinical evaluations. [ABSTRACT FROM AUTHOR]

S-triazines are a group of herbicides that are extensively applied to control broadleaf weeds and grasses in agricultural production. They are mainly taken up through plant roots and are transformed by xylem tissues throughout the plant system. They are highly persistent and have a long half-life in the environment. Due to imprudent use, their toxic residues have enormously increased in the last few years and are frequently detected in food commodities, which causes chronic diseases in humans and mammals. However, for the safety of the environment and the diversity of living organisms, the removal of s-triazine herbicides has received widespread attention. In this review, the degradation of s-triazine herbicides and their intermediates by indigenous microbial species, genes, enzymes, plants, and nanoparticles are systematically investigated. The hydrolytic degradation of substituents on the s-triazine ring is catalyzed by enzymes from the amidohydrolase superfamily and yields cyanuric acid as an intermediate. Cyanuric acid is further metabolized into ammonia and carbon dioxide. Microbial-free cells efficiently degrade s-triazine herbicides in laboratory as well as field trials. Additionally, the combinatorial approach of nanomaterials with indigenous microbes has vast potential and considered sustainable for removing toxic residues in the agroecosystem. Due to their smaller size and unique properties, they are equally distributed in sediments, soil, water bodies, and even small crevices. Finally, this paper highlights the implementation of bioinformatics and molecular tools, which provide a myriad of new methods to monitor the biodegradation of s-triazine herbicides and help to identify the diverse number of microbial communities that actively participate in the biodegradation process. [ABSTRACT FROM AUTHOR]

Lake Mead located in the Arizona–Nevada region of the Mohave Dessert is a unique and complex water system whose flow follows that of a warm monomictic lake. Although monomictic lakes experience thermal stratification for almost the entire year with a period of complete mixing, the lake on occasion deviates from this phenomenon, undergoing incomplete turnovers categorized with light stratifications every other year. The prolonged drought and growing anthropogenic activities have the potential to considerably impact the quality of the lake. Lake Mead and by extension the Boulder Basin receive cooler flow from the Colorado River and flow with varying temperatures from the Las Vegas Wash (LVW), which impacts its stratification and complete turnovers. This study analyzes four key water quality parameters (WQPs), namely, total dissolved solids (TDS), total suspended solids (TSS), temperature, and dissolved oxygen (DO), using statistical and spatial analyses to understand their variations in light of the lake stratifications and turnovers to further maintain its overall quality and sustainability. The study also evaluates the impacts of hydrological variables including in and out flows, storage, evaporation, and water surface elevation on the WQPs. The results produced from the analysis show significant levels of TDS, TSS, and temperature from the LVW and Las Vegas Bay regions compared with the Boulder Basin. LVW is the main channel for conveying effluents from several wastewater treatment facilities into the lake. We observed an increase in the levels of TDS, TSS, and temperature water quality in the epilimnion compared with the other layers of the lake. The metalimnion and the hypolimnion layer, however, showed reduced DO due to depletion by algal blooms. We observed statistically significant differences in the WQPs throughout various months, but not in the case for season and year, an indication of relatively consistent variability throughout each season and year. We also observed a no clear trend of influence of outflows and inflows on TDS, temperature, and DO. TSS concentrations in the lake, however, remained constant, irrespective of the inflows and outflows, possibly due to the settling of the sediments and the reservoir capacity. [ABSTRACT FROM AUTHOR]

An intermittent fasting regimen is widely perceived to lead to various beneficial health effects, including weight loss, the alleviation of insulin resistance, and the restructuring of a healthy gut microbiome. Because it shares certain commonalities with this dietary intervention, Ramadan fasting is sometimes misinterpreted as intermittent fasting, even though there are clear distinctions between these two regimens. The main purpose of this study is to verify whether Ramadan fasting drives the same beneficial effects as intermittent fasting by monitoring alterations in the gut microbiota. We conducted a study involving 20 Muslim individuals who were practicing Ramadan rituals and assessed the composition of their gut microbiomes during the 4-week period of Ramadan and the subsequent 8-week period post-Ramadan. Fecal microbiome analysis was conducted, and short-chain fatty acids (SCFAs) were assessed using liquid-chromatography–mass spectrometry. The observed decrease in the levels of SCFAs and beneficial bacteria during Ramadan, along with the increased microbial diversity post-Ramadan, suggests that the daily diet during Ramadan may not provide adequate nutrients to maintain robust gut microbiota. Additionally, the notable disparities in the functional genes detected through the metagenomic analysis and the strong correlation between Lactobacillus and SCFAs provide further support for our hypothesis. [ABSTRACT FROM AUTHOR]

Radioresistant microorganisms possess inimitable capabilities enabling them to thrive under extreme radiation. However, the existence of radiosensitive microorganisms inhabiting such an inhospitable environment is still a mystery. The current study examines the potential of radioresistant microorganisms to protect radiosensitive microorganisms in harsh environments. Bacillus subtilis strain ASM-1 was isolated from the Thal desert in Pakistan and evaluated for antioxidative and radioprotective potential after being exposed to UV radiation. The strain exhibited 54.91% survivability under UVB radiation (5.424 × 103 J/m2 for 8 min) and 50.94% to mitomycin-C (4 µg/mL). Extracellular fractions collected from ASM-1 extracts showed significant antioxidant potential, and chemical profiling revealed a pool of bioactive compounds, including pyrrolopyrazines, amides, alcoholics, and phenolics. The E-2 fraction showed the maximum antioxidant potential via DPPH assay (75%), and H2O2 scavenging assay (68%). A combination of ASM-1 supernatant with E-2 fraction (50 µL in a ratio of 2:1) provided substantial protection to radiosensitive cell types, Bacillus altitudinis ASM-9 (MT722073) and E. coli (ATCC 10536), under UVB radiation. Docking studies reveal that the compound supported by literature against the target proteins have strong binding affinities which further inferred its medical uses in health care treatment. This is followed by molecular dynamic simulations where it was observed among trajectories that there were no significant changes in major secondary structure elements, despite the presence of naturally flexible loops. This behavior can be interpreted as a strategy to enhance intermolecular conformational stability as the simulation progresses. Thus, our study concludes that Bacillus subtilis ASM-1 protects radiosensitive strains from radiation-induced injuries via biofilm formation and secretion of antioxidative and radioprotective compounds in the environment. [ABSTRACT FROM AUTHOR]

This study provides a comprehensive review of the efforts utilized in the measurement of water quality parameters (WQPs) with a focus on total dissolved solids (TDS) and total suspended solids (TSS). The current method used in the measurement of TDS and TSS includes conventional field and gravimetric approaches. These methods are limited due to the associated cost and labor, and limited spatial coverages. Remote Sensing (RS) applications have, however, been used over the past few decades as an alternative to overcome these limitations. Although they also present underlying atmospheric interferences in images, radiometric and spectral resolution issues. Studies of these WQPs with RS, therefore, require the knowledge and utilization of the best mechanisms. The use of RS for retrieval of TDS, TSS, and their forms has been explored in many studies using images from airborne sensors onboard unmanned aerial vehicles (UAVs) and satellite sensors such as those onboard the Landsat, Sentinel-2, Aqua, and Terra platforms. The images and their spectral properties serve as inputs for deep learning analysis and statistical, and machine learning models. Methods used to retrieve these WQP measurements are dependent on the optical properties of the inland water bodies. While TSS is an optically active parameter, TDS is optically inactive with a low signal–noise ratio. The detection of TDS in the visible, near-infrared, and infrared bands is due to some process that (usually) co-occurs with changes in the TDS that is affecting a WQP that is optically active. This study revealed significant improvements in incorporating RS and conventional approaches in estimating WQPs. The findings reveal that improved spatiotemporal resolution has the potential to effectively detect changes in the WQPs. For effective monitoring of TDS and TSS using RS, we recommend employing atmospheric correction mechanisms to reduce image atmospheric interference, exploration of the fusion of optical and microwave bands, high-resolution hyperspectral images, utilization of ML and deep learning models, calibration and validation using observed data measured from conventional methods. Further studies could focus on the development of new technology and sensors using UAVs and satellite images to produce real-time in situ monitoring of TDS and TSS. The findings presented in this review aid in consolidating understanding and advancement of TDS and TSS measurements in a single repository thereby offering stakeholders, researchers, decision-makers, and regulatory bodies a go-to information resource to enhance their monitoring efforts and mitigation of water quality impairments. [ABSTRACT FROM AUTHOR]

Transparency of the human cornea is responsible for clear vision, which is maintained by a monolayer of non-proliferative human corneal endothelial cells (HCEnCs). Dysfunction of these cells can result in irreversible corneal blindness. It is important to identify key factors that limit the proliferation of HCEnCs and thus attempt to reverse them. Extracellular vesicles contain cargo which includes microRNAs (miRNAs) that can modulate a cellular function. In non small cell lung cancer, expression of miR-195-5p has been shown to inhibit proliferation; therefore, we aimed to investigate the inhibitory effect of miR-195-5p in inducing the proliferation of HCEnCs. Human corneal endothelial cell line (HCEC-12) and primary HCEnCs were cultured with miR-195-5p scramble, mimic or inhibitor. Corneal tissues from human cadaveric and FECD donors, and from pigs, mice and rabbits, were used for RT-PCR. miR-195-5p showed an abundance value of 11,363.31 a.u. When normalized against HCEnCs from cadaveric donors, FECD tissues showed a significant upregulation of miR-195-5p (p < 0.05) but was significantly downregulated in pig (p < 0.001), mouse (p < 0.01) and rabbit (p < 0.001) CEnCs, which have known proliferative capacity. Proliferation, cell doubling, and wound healing rates were significantly higher when miR-195-5p was inhibited. Inhibiting miR-195-5p showed a significant improvement in viability (HEC staining), decreased cell apoptosis (TdT-dNTP staining) and expression of ZO-1, NA+/K+-ATPase and Ki-67 markers. Expression of miR-195-5p is found in HCEnCs and FECD cells, which restricts the proliferation of these cells. However, inhibiting miR-195-5p can induce the proliferation of HCEnCs, which opens exciting directions for future research in prolonging FECD pathogenesis by increasing the proliferative capacity of HCEnCs using anti-miR therapy in vivo. [ABSTRACT FROM AUTHOR]

The crude oils from the reservoirs of Mela-01 and Mela-04 wells located in the Kohat Basin, Pakistan, were geochemically analyzed to evaluate the origin, depositional conditions, and thermal maturity of the rock units and possible facies from which these oils were sourced. Gas chromatography-mass spectrometry (GC-MS) was performed on the samples to obtain biomarker and non-biomarker parameters. Analyzed non-biomarker parameters, including carbon preference index (CPI), terrigenous to aquatic ratio (TAR), isoprenoids pristane to phytane (Pr/Ph), and biomarker parameters, including steranes and dibenzothiophene/phenanthrene (DBT/P) of aromatic compounds, were utilized in the present study to achieve the objectives. Most of these parameters suggest a mixed source of organic matter (marine/terrestrial) with sub-oxic conditions in the source rocks for the analyzed oil samples in the studied wells from Mela oilfield, Kohat Basin. Furthermore, the CPI and different biomarker parameters such as steranes C29 S/S + R, ββ/αα + ββ), moretane to hopane (M29/C30H), pentacyclic terpanes C27 (Ts/Ts + Tm), H32 (S/S + R) hopanes, and aromatic methylphenanthrene index (MPI) indicate that the analyzed oils have originated from thermally mature rocks falling in the oil window. As the studied Kohat Basin has multiple source rocks and contributes to the major petroleum production of the country, the present investigations reveal that its okthe Mela oils were generated by the strata of mixed organic matter that were deposited in marine sub-oxic conditions. Furthermore, this study suggests that this stratum would also have been produced in unexplored surrounding areas such as Tirah, Orakzai, and the Bannu Depression. [ABSTRACT FROM AUTHOR]

Total dissolved solids (TDS) concentration determination in water bodies is sophisticated, time-consuming, and involves expensive field sampling and laboratory processes. TDS concentration has, however, been linked to electrical conductivity (EC) and temperature. Compared to monitoring TDS concentrations, monitoring EC and temperature is simpler, inexpensive, and takes less time. This study, therefore, applied several machine learning (ML) approaches to estimate TDS concentration in Lake Mead using EC and temperature data. Standalone models including the support vector machine (SVM), linear regressors (LR), K-nearest neighbor model (KNN), the artificial neural network (ANN), and ensemble models such as bagging, gradient boosting machine (GBM), extreme gradient boosting (XGBoost), random forest (RF), and extra trees (ET) models were used in this study. The models' performance were evaluated using several performance metrics aimed at providing a holistic assessment of each model. Metrics used include the coefficient of determination (R2), mean absolute error (MAE), percent mean absolute relative error (PMARE), root mean square error (RMSE), the scatter index (SI), Nash–Sutcliffe model efficiency (NSE) coefficient, and percent bias (PBIAS). Results obtained showed varying model performance at the training, testing, and external validation stage of the models, with obtained R2 of 0.77–1.00, RMSE of 2.28–37.68 mg/L, an MAE of 0.14–22.67 mg/L, a PMARE of 0.02–3.42%, SI of 0.00–0.06, NSE of 0.77–1.00, and a PBIAS of 0.30–0.97 across all models for the three datasets. We utilized performance rankings to assess the model performance and found the LR to be the best-performing model on the external validation datasets among all the models (R2 of 0.82 and RMSE of 33.09 mg/L), possibly due to the established existence of a relationship between TDS and EC, although this may not always be linear. Similarly, we found the XGBoost to be the best-performing ensemble model based on the external validation with R2 of 0.81 and RMSE of 34.19 mg/L. Assessing the overall performance of the models across all the datasets, however, revealed GBM to produce a superior performance based on the ranks, possibly due to its ability to reduce overfitting and improve generalizations. The findings from this study could be employed in assisting water resources managers and stakeholders in effective monitoring and management of water resources to ensure their sustainability. [ABSTRACT FROM AUTHOR]

Vegetation in rivers and streams plays an important role in preventing erosion and improving bank stability. Comparison between emergent vegetation (bank vegetation) and submerged vegetation, in terms of velocity and Reynolds stress distributions, for the same aspect ratio and flow discharge, has received limited attention in the literature. This study investigates the velocity and Reynolds stress, as well as the log law for submerged and emergent vegetation in a laboratory flume and compares the results for a different set up with different sediment size and aspect ratio but the same discharge. The results indicate that the influence of submerged vegetation on the secondary currents generation is less than emergent vegetation. In addition, the log law application is valid for both submerged and emergent vegetation cases, however, it is valid up to y/h = 0.75 for emergent vegetation (in which the vegetation cover in banks is partly out of the water) but up to y/h = 0.25 for vegetation bank. For both submerged and emergent vegetation, Reynolds stress distribution presents a convex form but with a different turning point. Comparison of the results with those in an artificial pool over submerged vegetation and low aspect ratio (<5) keeps almost the same form for velocity and Reynolds stress distributions but decreases the turning point in Reynolds stress distribution. For the submerged vegetation cover, the location of zero shear stress superposes that of maximum velocity, but for the emergent vegetation approaching the bank vegetation and shifting the maximum velocity towards the bed, the location of zero shear stress approaches the bed. [ABSTRACT FROM AUTHOR]

The Colorado River is a principal source of water for 40 million people and farmlands in seven states in the western US and the Republic of Mexico. The river has been under intense pressure from the effects of climate change and anthropogenic activities associated with population growth leading to elevated total dissolved solid (TDS) and total suspended solid (TSS) concentrations. Elevated TDS- and TSS-related issues in the basin have a direct negative impact on the water usage and the ecological health of aquatic organisms. This study, therefore, analyzed the spatiotemporal variability in the TDS and TSS concentrations along the river. Results from our analysis show that TDS concentration was significantly higher in the Upper Colorado River Basin while the Lower Colorado River Basin shows a generally high level of TSSs. We found that the activities in these two basins are distinctive and may be a factor in these variations. Results from the Kruskal–Wallis significance test show there are statistically significant differences in TDSs and TSSs from month to month, season to season, and year to year. These significant variations are largely due to seasonal rises in consumptive use, agriculture practices, snowmelts runoffs, and evaporate rates exacerbated by increased temperature in the summer months. The findings from this study will aid in understanding the river's water quality, detecting the sources and hotspots of pollutions to the river, and guiding legislative actions. The knowledge obtained forms a strong basis for management and conservation efforts and consequently helps to reduce the economic damage caused by these water quality parameters including the over USD 300 million associated with TDS damages. [ABSTRACT FROM AUTHOR]

The Corey-Seebach reagent plays an important role in organic synthesis because of its broad synthetic applications. The Corey-Seebach reagent is formed by the reaction of an aldehyde or a ketone with 1,3-propane-dithiol under acidic conditions, followed by deprotonation with n-butyllithium. A large variety of natural products (alkaloids, terpenoids, and polyketides) can be accessed successfully by utilizing this reagent. This review article focuses on the recent contributions (post-2006) of the Corey-Seebach reagent towards the total synthesis of natural products such as alkaloids (lycoplanine A, diterpenoid alkaloids, etc.), terpenoids (bisnorditerpene, totarol, etc.), polyketide (ambruticin J, biakamides, etc.), and heterocycles such as rodocaine and substituted pyridines, as well and their applications towards important organic synthesis. [ABSTRACT FROM AUTHOR]

Benzofuran and 1,3,4-oxadiazole are privileged and versatile heterocyclic pharmacophores which display a broad spectrum of biological and pharmacological therapeutic potential against a wide variety of diseases. This article reports in silico CADD (computer-aided drug design) and molecular hybridization approaches for the evaluation of the chemotherapeutic efficacy of 16 S-linked N-phenyl acetamide moiety containing benzofuran-1,3,4-oxadiazole scaffolds BF1–BF16. This virtual screening was carried out to discover and assess the chemotherapeutic efficacy of BF1–BF16 structural motifs as Mycobacterium tuberculosis polyketide synthase 13 (Mtb Pks13) enzyme inhibitors. The CADD study results revealed that the benzofuran clubbed oxadiazole derivatives BF3, BF4, and BF8 showed excellent and remarkably significant binding energies against the Mtb Pks13 enzyme comparable with the standard benzofuran-based TAM-16 inhibitor. The best binding affinity scores were displayed by 1,3,4-oxadiazoles-based benzofuran scaffolds BF3 (−14.23 kcal/mol), BF4 (−14.82 kcal/mol), and BF8 (−14.11 kcal/mol), in comparison to the binding affinity score of the standard reference TAM-16 drug (−14.61 kcal/mol). 2,5-Dimethoxy moiety-based bromobenzofuran-oxadiazole derivative BF4 demonstrated the highest binding affinity score amongst the screened compounds, and was higher than the reference Pks13 inhibitor TAM-16 drug. The bindings of these three leads BF3, BF4, and BF8 were further confirmed by the MM-PBSA investigations in which they also exhibited strong bindings with the Pks13 of Mtb. Moreover, the stability analysis of these benzofuran-1,3,4-oxadiazoles in the active sites of the Pks13 enzyme was achieved through molecular dynamic (MD) simulations at 250 ns virtual simulation time, which indicated that these three in silico predicted bio-potent benzofuran tethered oxadiazole molecules BF3, BF4, and BF8 demonstrated stability with the active site of the Pks13 enzyme. [ABSTRACT FROM AUTHOR]

One homoleptic (1) and three heteroleptic (2–4) palladium(II) complexes were synthesized and characterized by various physicochemical techniques, i.e., elemental analysis, FTIR, Raman spectroscopy, 1H, 13C, and 31P NMR. Compound 1 was also confirmed by single crystal XRD, showing a slightly distorted square planar geometry. The antibacterial results obtained via the agar-well diffusion method for compound 1 were maximum among the screen compounds. All the compounds have shown good to significant antibacterial results against the tested bacterial strains, Escherichia coli, Klebsiella pneumonia, and Staphylococcus aureus, except 2 against Klebsiella pneumonia. Similarly, the molecular docking study of compound 3 has shown the best affinity with binding energy scores of −8.6569, −6.5716, and −7.6966 kcal/mol against Escherichia coli, Klebsiella pneumonia, and Staphylococcus aureus, respectively. Compound 2 has exhibited the highest activity (3.67 µM), followed by compound 3 (4.57 µM), 1 (6.94 µM), and 4 (21.7 µM) against the DU145 human prostate cancer cell line using the sulforhodamine B (SRB) method as compared to cisplatin (>200 µM). The highest docking score was obtained for compounds 2 (−7.5148 kcal/mol) and 3 (−7.0343 kcal/mol). Compound 2 shows that the Cl atom of the compound acts as a chain side acceptor for the DR5 receptor residue Asp B218 and the pyridine ring is involved in interaction with the Tyr A50 residue via arene-H, while Compound 3 interacts with the Asp B218 residue via the Cl atom. The physicochemical parameters determined by the SwissADME webserver revealed that no blood-brain barrier (BBB) permeation is predicted for all four compounds, while gastrointestinal absorption is low for compound 1 and high for the rest of the compounds (2–4). As concluding remarks based on the obtained in vitro biological results, the evaluated compounds after in vivo studies might be a good choice for future antibiotics and anticancer agents. [ABSTRACT FROM AUTHOR]

Hypotrichosis is an uncommon type of alopecia (hair loss) characterized by coarse scalp hair caused by the reduced or fully terminated activity of the Lipase-H (LIPH) enzyme. LIPH gene mutations contribute to the development of irregular or non-functional proteins. Because several cellular processes, including cell maturation and proliferation, are inhibited when this enzyme is inactive, the hair follicles become structurally unreliable, undeveloped, and immature. This results in brittle hair, as well as altered hair shaft development and structure. Because of these nsSNPs, the protein's structure and/or function may be altered. Given the difficulty in discovering functional SNPs in genes associated with disease, it is possible to assess potential functional SNPs before conducting broader population investigations. As a result, in our in silico analysis, we separated potentially hazardous nsSNPs of the LIPH gene from benign representatives using a variety of sequencing and architecture-based bioinformatics approaches. Using seven prediction algorithms, 9 out of a total of 215 nsSNPs were shown to be the most likely to cause harm. In order to distinguish between potentially harmful and benign nsSNPs of the LIPH gene, in our in silico investigation, we employed a range of sequence- and architecture-based bioinformatics techniques. Three nsSNPs (W108R, C246S, and H248N) were chosen as potentially harmful. The present findings will likely be helpful in future large population-based studies, as well as in drug discovery, particularly in the creation of personalized medicine, since this study provides an initial thorough investigation of the functional nsSNPs of LIPH. [ABSTRACT FROM AUTHOR]

Changes in the width of channels or rivers that have three-dimensional pool-riffle can affect the key parameters of river engineering and flow resistance. Understanding the effect of width changes on flow structures helps to control erosion and sedimentation in coarse-bed rivers and better design ecological restoration projects. The present study investigates the effect of the sequential pool-riffle and its interaction with the bank narrowness on the turbulent flow characteristics. For this purpose, an experimental study was conducted in variable and fixed width flume with an aspect ratio greater than five. The results showed that when the flow decelerates (entrance of the pool), the negative and low longitudinal velocities expand as the flow depth increases. From both sides of the central axis, longitudinal velocities decreased when entering the middle part of the pool and reduced the flow width. The changes in the maximum turbulence intensity values, from the central axis towards the channel bank, in the variable and fixed width modes had an increasing trend. In all three longitudinal directions along the flume, the maximum turbulence intensity and the maximum Reynolds shear stress in the variable width mode were larger than those in fixed one. Knowledge of the flow pattern along a variable width stream and better understanding of velocity and Reynolds stress distribution will help engineers to better estimate the controlling parameters in river restoration and improve hydraulic models' performance. [ABSTRACT FROM AUTHOR]

This manuscript is devoted to using Bernoulli polynomials to establish a new spectral method for computing the approximate solutions of initial and boundary value problems of variable-order fractional differential equations. With the help of the aforementioned method, some operational matrices of variable-order integration and differentiation are developed. With the aid of these operational matrices, the considered problems are converted to algebraic-type equations, which can be easily solved using computational software. Various examples are solved by applying the method described above, and their graphical presentation and accuracy performance are provided. [ABSTRACT FROM AUTHOR]

The current study uses an integrated lithofacies, optical microscopy, and scanning electron microscopy (SEM) analysis to investigate the sedimentary processes, depositional architecture, and reservoir rock potential of the Tredian Formation's (Mid-Triassic) mixed siliciclastic and carbonate succession in the Salt and Trans-Indus Ranges. The formation has been divided litho-stratigraphically into two components: the lower Landa Member, which consists of fine-grained sandstone and shale, and the upper Khatkiara Member, which consists of coarse-grained sandstone. Based on sedimentary structures and lithology, four distinct types of lithofacies are identified. Two lithofacies representing sandstones interbedded with shale (LF1) and thick-bedded sandstone (LF2) lithofacies suggestive of fluvio-deltaic settings are among them. Another two lithofacies of thin-bedded sandstone (LF3) and dolomite (LF4) suggest a tidal flat depositional environment, correspondingly. The petrographic examination of the Tredian sandstones indicates a lithology ranging from sub-feldspathic arenite to feldspathic arenite with moderate packing. The presence of primary calcite cement, silica cement, and iron oxide/hydroxide cements were shown by the diagenetic investigation, which was supported by SEM studies. In addition, secondary cements include ferroan-dolomite, chlorite, and illite, which is linked with chemical alteration of unstable grains. The paragenetic sequence depicts the diagenetic evolution of the Tredian sandstone from early to late diagenetic phases. The reservoir quality of the LF1 and LF4 lithofacies has been destroyed by early-stage calcite cementation, but the lithofacies LF2 and LF3 have a strong reservoir potential owing to the scarcity of calcite cement, dissolution of unstable feldspar grains, and grain fracture. [ABSTRACT FROM AUTHOR]

The present study was conducted in order to investigate the efficiency of different advanced oxidation processes both individually and in combination with the biological method for the removal of color and chemical oxygen demand (COD) from wastewater in the pulp and paper industry. Advanced oxidation processes include ozone, Fenton, hydrogen peroxide, and photo-Fenton. Biologically treated wastewater was successively subjected to advanced oxidation processes (AOPs). The optimum conditions for the ozone treatment of raw wastewater were found to be a contact time of 9 min and a pH of 5 at a fixed dose of ozone for a removal efficiency of 41.22% for color and 88.53% for COD. Similar optimum conditions for the ozone treatment of biologically treated wastewater showed a removal efficiency of 46.36% for color and 95.92% for COD. The photo-Fenton process also showed an efficiency comparable to the ozone treatment for both raw wastewater and biologically treated wastewater, resulting in a removal efficiency of 39.85% (color) and 90.13% (COD) for raw wastewater, and of 41.34% (color) and 94.29% (COD) for biologically treated wastewater. Each had a contact time of 12 h. The Fenton oxidation of raw wastewater showed a removal efficiency of more than 26.30% for color and 86.33% for COD. Fenton oxidation, however, showed an efficiency of 26.62% for color and 84.49% for COD removal from biologically treated wastewater. Hydrogen peroxide showed an efficiency of 28.45% for color and 85.13% for COD removal from raw wastewater, and 39.48% for color and 86.53% for COD removal from biologically treated wastewater. The results for the raw wastewater treatments indicated that higher removal efficiencies can be achieved when they are used as pre-treatments. Biological treatment is a cost-effective method but it has less efficiency for color removal. In combination with one of the AOPs, either as a pre- or post-treatment under a controlled time and dose, biological treatment increased the efficiency, making treatment feasible at larger scales. [ABSTRACT FROM AUTHOR]

This experimental study investigates the effect of changes in the arrangement of horizontal pipelines on changes in the velocity pattern in three dimensions and the scouring process around these submarine pipelines. Experiments have been carried out in four cases: single pipe, two pipes with a distance of 0.5 D, two pipes with a distance of D, and three pipes with a distance of 0.5 D (D is the diameter of the pipes). The velocity upstream, downstream, and on the pipes have been measured by the Acoustic Doppler Velocimeter (ADV). The results show that a single pipe's scouring depth in the first case is more significant than in the other cases. In the second case, the presence of the second pipe at a distance of 0.5 D from the first pipe significantly reduced the scour depth (28.6%) compared to the single pipe condition by changing the velocity pattern around the pipelines. By increasing the number of pipes to 3 with a distance of 0.5 D, this reduction in scouring depth has reached 47.6% compared to the single pipe condition. However, in the case of two pipes with a distance of D, the reduction of scouring depth was 21.4% compared to the case of a single pipe, and compared to the case of two pipes with a distance of 0.5 D, it increased by 10%. [ABSTRACT FROM AUTHOR]

This study provides an overview of the techniques, shortcomings, and strengths of remote sensing (RS) applications in the effective retrieval and monitoring of water quality parameters (WQPs) such as chlorophyll-a concentration, turbidity, total suspended solids, colored dissolved organic matter, total dissolved solids among others. To be effectively retrieved by RS, these WQPs are categorized as optically active or inactive based on their influence on the optical characteristics measured by RS sensors. RS applications offer the opportunity for decisionmakers to quantify and monitor WQPs on a spatiotemporal scale effectively. The use of RS for water quality monitoring has been explored in many studies using empirical, analytical, semi-empirical, and machine-learning algorithms. RS spectral signatures have been applied for the estimation of WQPs using two categories of RS, namely, microwave and optical sensors. Optical RS, which has been heavily applied in the estimation of WQPs, is further grouped as spaceborne and airborne sensors based on the platform they are on board. The choice of a particular sensor to be used in any RS application depends on various factors including cost, and spatial, spectral, and temporal resolutions of the images. Some of the known satellite sensors used in the literature and reviewed in this paper include the Multispectral Instrument aboard Sentinel-2A/B, Moderate Resolution Imaging Spectroradiometer, Landsat Thematic Mapper, Enhanced Thematic Mapper, and Operational Land Imager. [ABSTRACT FROM AUTHOR]

Ring expansion reactions fascinate synthetic chemists owing to their importance in synthesizing biologically active compounds and their efficacy in medicinal chemistry. The present review summarizes a number of synthetic methodologies, including stereoselective and regioselective pathways adopted by scientists, for framing medium- to large-size carbo- and heterocycles involving lactams, lactone, azepine and azulene derivatives via ring expansion of six-membered carbo- and heterocycles that have been reported from 2007–2022. Numerous rearrangement and cycloaddition reactions involving Tiffeneau–Demjanov rearrangement, Aza–Claisen rearrangement, Schmidt rearrangement, Beckmann rearrangement, etc., have been described in this regard. [ABSTRACT FROM AUTHOR]

Over the past decade, methicillin-resistant Staphylococcus aureus (MRSA) has become a major source of biofilm formation and a major contributor to antimicrobial resistance. The genes that govern biofilm formation are regulated by a signaling mechanism called the quorum-sensing system. There is a need for new molecules to treat the infections caused by dangerous pathogens like MRSA. The current study focused on an alternative approach using juglone derivatives from Reynoutria japonica as quorum quenchers. Ten bioactive compounds from this plant, i.e., 2-methoxy-6-acetyl-7-methyljuglone, emodin, emodin 8-o-b glucoside, polydatin, resveratrol, physcion, citreorosein, quercetin, hyperoside, and coumarin were taken as ligands and docked with accessory gene regulator proteins A, B, and C and the signal transduction protein TRAP. The best ligand was selected based on docking score, ADMET properties, and the Lipinski rule. Considering all these parameters, resveratrol displayed all required drug-like properties with a docking score of −8.9 against accessory gene regulator protein C. To further assess the effectiveness of resveratrol, it was compared with the commercially available antibiotic drug penicillin. A comparison of all drug-like characteristics showed that resveratrol was superior to penicillin in many aspects. Penicillin showed a binding affinity of −6.7 while resveratrol had a score of −8.9 during docking. This was followed by molecular dynamic simulations wherein inhibitors in complexes with target proteins showed stability inside the active site during the 100 ns simulations. Structural changes due to ligand movement inside the cavity were measured in the protein targets, but they remained static due to hydrogen bonds. The results showed acceptable pharmacokinetic properties for resveratrol as compared to penicillin. Thus, we concluded that resveratrol has protective effects against Staphylococcus aureus infections and that it suppresses the quorum-sensing ability of this bacterium by targeting its infectious proteins. [ABSTRACT FROM AUTHOR]

Urban air and soil quality has been deteriorating during the past few years due to urbanization, industrialization and increased number of vehicles. The goal of the current study was to assess the Air Pollution Tolerance Index (APTI) and heavy metal absorption (Pb, Cd, Zn, and Ni) potential by ten selected trees planted along the roadside in the metropolitan city of Lahore, Pakistan. APTI was estimated on the basis of biochemical parameters (chlorophyll content, ascorbic acid, pH and relative water contents) of plant extract, while heavy metals (HMs) accumulation potential was measured by a digestion method. The highest APTI was estimated in P. longifolia (78.9), followed by A. scholarils (75.9) and M. indica (71.9). Overall, these three species have significant closeness among the higher pollution-tolerance results. The poor APTI result was determined in F. religiosa (19.5) and E. citriodora (14.9). The highest Pb contents were observed in P. longifolia and M. indica i.e., 135 and 132 mg/kg, respectively. Similarly, the highest Zn contents were found in P. longifolia and S. cumini with 130 and 132 mg/kg, respectively. The Ni concentration was observed highest in P. longifolia (34 mg/kg), but in the remaining species, it is almost the same trend of Ni accumulation. Combining these trees can be useful for fostering green-belt growth along roadsides to reduce air and soil pollution and achieve environmental sustainability. But unfortunately, these species are not planted well across the roadside as they have very little biodiversity index, as compared to other species. These species should be planted in urban areas to enhance biodiversity in the urban ecosystem and make them sustainable cities and communities. [ABSTRACT FROM AUTHOR]

Septicemia is a systematic inflammatory response and can be a consequence of abdominal, urinary tract and lung infections. Keeping in view the importance of Gram-negative bacteria as one of the leading causes of septicemia, the current study was designed with the aim to determine the antibiotic susceptibility pattern, the molecular basis for antibiotic resistance and the mutations in selected genes of bacterial isolates. In this study, clinical samples (n = 3389) were collected from potentially infected male (n = 1898) and female (n = 1491) patients. A total of 443 (13.07%) patients were found to be positive for bacterial growth, of whom 181 (40.8%) were Gram-positive and 262 (59.1%) were Gram-negative. The infected patients included 238 males, who made up 12.5% of the total number tested, and 205 females, who made up 13.7%. The identification of bacterial isolates revealed that 184 patients (41.5%) were infected with Escherichia coli and 78 (17.6%) with Pseudomonas aeruginosa. The clinical isolates were identified using Gram staining biochemical tests and were confirmed using polymerase chain reaction (PCR), with specific primers for E. coli (USP) and P. aeruginosa (oprL). Most of the isolates were resistant to aztreonam (ATM), cefotaxime (CTX), ampicillin (AMP) and trimethoprim/sulfamethoxazole (SXT), and were sensitive to tigecycline (TGC), meropenem (MEM) and imipenem (IPM), as revealed by high minimum inhibitory concentration (MIC) values. Among the antibiotic-resistant bacteria, 126 (28.4%) samples were positive for ESBL, 105 (23.7%) for AmpC β-lactamases and 45 (10.1%) for MBL. The sequencing and mutational analysis of antibiotic resistance genes revealed mutations in TEM, SHV and AAC genes. We conclude that antibiotic resistance is increasing; this requires the attention of health authorities and clinicians for proper management of the disease burden. [ABSTRACT FROM AUTHOR]

Efflux pumps are a specialized tool of antibiotic resistance used by Pseudomonas aeruginosa to expel antibiotics. The current study was therefore conducted to examine the expression of MexAB-OprM and MexCD-OprJ efflux pump genes. In this study, 200 samples were collected from Khyber Teaching Hospital (KTH) and Hayatabad Medical Complex (HMC) in Peshawar, Pakistan. All the isolates were biochemically identified by an Analytical Profile Index kit and at the molecular level by Polymerase Chain Reaction (PCR) utilizing specific primers for the OprL gene. A total of 26 antibiotics were tested in the current study using the guidelines of the Clinical and Laboratory Standard Institute (CLSI) and high-level resistance was shown to amoxicillin-clavulanic acid (89%) and low-level to chloramphenicol (1%) by the isolates. The antibiotic-resistant efflux pump genes MexA, MexB, OprM, MexR, MexC, MexD, OprJ, and NfxB were detected in 178 amoxicillin-clavulanic acid-resistant isolates. Mutations were detected in MexA, MexB, and OprM genes but no mutation was found in the MexR gene as analyzed by I-Mutant software. Statistical analysis determined the association of antibiotics susceptibility patterns by ANOVA: Single Factor p = 0.05. The in silico mutation impact on the protein structure stability was determined via the Dynamut server, which revealed the mutations might increase the structural stability of the mutants. The docking analysis reported that MexA wild protein showed a binding energy value of −6.1 kcal/mol with meropenem and the mexA mutant (E178K) value is −6.5 kcal/mol. The mexB wild and mutant binding energy value was −5.7 kcal/mol and −8.0 kcal/mol, respectively. Efflux pumps provide resistance against a wide range of antibiotics. Determining the molecular mechanisms of resistance in P. aeruginosa regularly will contribute to the efforts against the spread of antibiotic resistance globally. [ABSTRACT FROM AUTHOR]

Human tyrosinase (hTYR) is a key and rate-limiting enzyme along with human tyrosinase-related protein-1 (hTYRP1), which are among the most prominent targets of inhibiting hyper pigmentation and melanoma skin cancer. In the current in-silico computer-aided drug design (CADD) study, the structure-based screening of sixteen furan-1,3,4-oxadiazole tethered N-phenylacetamide structural motifs BF1–BF16 was carried out to assess their potential as hTYR and hTYRP1 inhibitors. The results revealed that the structural motifs BF1–BF16 showed higher binding affinities towards hTYR and hTYRP1 than the standard inhibitor kojic acid. The most bioactive lead furan-1,3,4-oxadiazoles BF4 and BF5 displayed stronger binding in affinities (−11.50 kcal/mol and −13.30 kcal/mol) than the standard drug kojic acid against hTYRP1 and hTYR enzymes, respectively. These were further confirmed by MM-GBSA and MM-PBSA binding energy computations. The stability studies involving the molecular dynamics simulations also provided stability insights into the binding of these compounds with the target enzymes, wherein it was found that they remain stable in the active sites during the 100 ns virtual simulation time. Moreover, the ADMET, as well as the medicinal properties of these novel furan-1,3,4-oxadiazole tethered N-phenylacetamide structural hybrids, also showed a good prospect. The excellent in-silico profiling of furan-1,3,4--oxadiazole structural motifs BF4 and BF5 provide a hypothetical gateway to use these compounds as potential hTYRP1 and hTYR inhibitors against melanogenesis. [ABSTRACT FROM AUTHOR]

Ammonia (NH3) volatilization from paddy fields is a major issue which leads to poor fertilizer use efficiency and is considered a severe threat to the atmosphere. The previous research studies gave importance to the use of nitrogen fertilizers to mitigate NH3 volatilization, while very little emphasis was given to the role of other fertilizers, such as phosphorus (P), for the alleviation of NH3 volatilization in rice fields. Considering P importance herein, we conducted two consecutive field experiments using an innovative, controlled-release, phosphorus-blended fertilizer (CRPBF, with levels CRP0, CRP1, and CRP2). We compared CP0 (in which no fertilizer was applied), CP1 (112.5 kg P ha−1 P of locally recommended fertilizers), and CP2: (P and K blended fertilizers) to determine the best possible way to reduce NH3 volatilization without affecting the yield and quality of rice. The results of the study suggested that the yield of rice increased significantly with the application of CRP1 (11.11 t ha−1) and CRP2 (11.99 t ha−1). The addition of CRP1 and CRP2 to the rice field also enhanced yield-related components, i.e., panicle weight, total spikelets per unit area, spikelets per panicle, and above-ground biomass. CRP0 showed a lower yield and related components when compared to CP2. The addition of CRP1 and CRP2 demonstrated lower protein contents when compared to other treatments. The CRPBF application improved starch content and taste scores, and reduced the chalkiness of the rice grain during both years. The results showed a decreasing trend in NH3 volatilization from CRPBF amendments by improving the nitrogen use efficiency traits when compared to other treatments: CRP2, CRP1, and CRP0 reduced NH3 volatilization by 45%, 35%, and 15%, respectively. The results of this study indicate that, due to the episodic nature of NH3 volatilization, CRPBFs with 50% P and 100% P can markedly reduce NH3 volatilization from paddy fields without compromising the yield and quality of the crop, and could be a promising alternative to the ordinary commercial fertilizers used in rice fields. [ABSTRACT FROM AUTHOR]

The ongoing antibiotic-resistance crisis is becoming a global problem affecting public health. Urgent efforts are required to design novel therapeutics against pathogenic bacterial species. Brucella melitensis is an etiological agent of brucellosis, which mostly affects sheep and goats but several cases have also been reported in cattle, water buffalo, yaks and dogs. Infected animals also represent the major source of infection for humans. Development of safer and effective vaccines for brucellosis remains a priority to support disease control and eradication in animals and to prevent infection to humans. In this research study, we designed an in-silico multi-epitopes vaccine for B. melitensis using computational approaches. The pathogen core proteome was screened for good vaccine candidates using subtractive proteomics, reverse vaccinology and immunoinformatic tools. In total, 10 proteins: catalase; siderophore ABC transporter substrate-binding protein; pyridoxamine 5′-phosphate oxidase; superoxide dismutase; peptidylprolyl isomerase; superoxide dismutase family protein; septation protein A; hypothetical protein; binding-protein-dependent transport systems inner membrane component; and 4-hydroxy-2-oxoheptanedioate aldolase were selected for epitopes prediction. To induce cellular and antibody base immune responses, the vaccine must comprise both B and T-cells epitopes. The epitopes were next screened for antigenicity, allergic nature and water solubility and the probable antigenic, non-allergic, water-soluble and non-toxic nine epitopes were shortlisted for multi-epitopes vaccine construction. The designed vaccine construct comprises 274 amino acid long sequences having a molecular weight of 28.14 kDa and instability index of 27.62. The vaccine construct was further assessed for binding efficacy with immune cell receptors. Docking results revealed that the designed vaccine had good binding potency with selected immune cell receptors. Furthermore, vaccine-MHC-I, vaccine-MHC-II and vaccine-TLR-4 complexes were opted based on a least-binding energy score of −5.48 kcal/mol, 0.64 kcal/mol and −2.69 kcal/mol. Those selected were then energy refined and subjected to simulation studies to understand dynamic movements of the docked complexes. The docking results were further validated through MMPBSA and MMGBSA analyses. The MMPBSA calculated −235.18 kcal/mol, −206.79 kcal/mol, and −215.73 kcal/mol net binding free energy, while MMGBSA estimated −259.48 kcal/mol, −206.79 kcal/mol and −215.73 kcal/mol for TLR-4, MHC-I and MHC-II complexes, respectively. These findings were validated by water-swap and entropy calculations. Overall, the designed vaccine construct can evoke proper immune responses and the construct could be helpful for experimental researchers in formulation of a protective vaccine against the targeted pathogen for both animal and human use. [ABSTRACT FROM AUTHOR]

In this work, BTEAC (benzyl triethylammonium chloride) was employed as a phase transfer catalyst in an improved synthesis (up to 88% yield) of S-alkylated bromobenzofuran-oxadiazole scaffolds BF1-9. These bromobenzofuran-oxadiazole structural hybrids BF1-9 were evaluated in vitro against anti-hepatocellular cancer (HepG2) cell line as well as for their in silico therapeutic potential against six key cancer targets, such as EGFR, PI3K, mTOR, GSK-3β, AKT, and Tubulin polymerization enzymes. Bromobenzofuran structural motifs BF-2, BF-5, and BF-6 displayed the best anti-cancer potential and with the least cell viabilities (12.72 ± 2.23%, 10.41 ± 0.66%, and 13.08 ± 1.08%), respectively, against HepG2 liver cancer cell line, and they also showed excellent molecular docking scores against EGFR, PI3K, mTOR, and Tubulin polymerization enzymes, which are major cancer targets. Bromobenzofuran-oxadiazoles BF-2, BF-5, and BF-6 displayed excellent binding affinities with the active sites of EGFR, PI3K, mTOR, and Tubulin polymerization enzymes in the molecular docking studies as well as in MMGBSA and MM-PBSA studies. The stable bindings of these structural hybrids BF-2, BF-5, and BF-6 with the enzyme targets EGFR and PI3K were further confirmed by molecular dynamic simulations. These investigations revealed that 2,5-dimethoxy-based bromobenzofuran-oxadiazole BF-5 (10.41 ± 0.66% cell viability) exhibited excellent cytotoxic therapeutic efficacy. Moreover, computational studies also suggested that the EGFR, PI3K, mTOR, and Tubulin polymerization enzymes were the probable targets of this BF-5 scaffold. In silico approaches, such as molecular docking, molecular dynamics simulations, and DFT studies, displayed excellent association with the experimental biological data of bromobenzofuran-oxadiazoles BF1-9. Thus, in silico and in vitro results anticipate that the synthesized bromobenzofuran-oxadiazole hybrid BF-5 possesses prominent anti-liver cancer inhibitory effects and can be used as lead for further investigation for anti-HepG2 liver cancer therapy. [ABSTRACT FROM AUTHOR]

The estimation of urban irrigation water requirements has often been approached from an agricultural perspective. This approach is flawed, as the intention of estimating agricultural water is to optimize yield. Recent studies have reported that urban irrigation systems waste about 34% of water, an alarming number for arid cities. The intention for urban irrigation is complex and dependent on the microclimates created by the development of the landscape. In this paper, we investigate the role of the urban landscape on the irrigation water requirements in arid cities. The role of the landscape in determining the irrigation water requirements is examined through the changes in surface-heat energy exchanges. The effects of landscapes are examined through land use change, buildings' geometry and orientation, and vegetation types. The irrigation water requirement is assessed as the function of urban evapotranspiration and irrigation efficiency. The development of land use characteristics includes the transition from undeveloped (natural) surfaces to residential, commercial, road surfaces, or vegetated surfaces. The orientation and geometry of the streets are assessed by changes in sky view factor values due to building geometry. Three landscapes varying in vegetation type and water use are investigated. The study focuses on understanding the heat exchanges and their effects on irrigation water requirements in arid climates. Two major cities were studied: Las Vegas Valley and Phoenix metropolitan. The study concludes that the development of hardscapes, including commercial and road infrastructures, increases the overall surface temperature by 2 °C per unit change in albedo, thereby increasing evapotranspiration and urban irrigation water requirement. In addition, landscape diversity also plays a crucial role in changing the irrigation water requirement. This study highlights the importance of making development decisions in urban settings and their effects on water resources. It also contributes by providing the major factors changing the urban irrigation requirement. The study can help urban water managers and climatologists to develop improved urban irrigation models. [ABSTRACT FROM AUTHOR]

The chemistry and biochemistry of carbohydrate esters are essential parts of biochemical and medicinal research. A group of methyl β-d-galactopyranoside (β-MGP, 1) derivatives was acylated with 3-bromobenzoyl chloride and 4-bromobenzoyl chloride in anhydrous N,N-dimethylformamide/triethylamine to obtain 6-O-substitution products, which were subsequently converted into 2,3,4-tri-O-acyl derivatives with different aliphatic and aromatic substituents. Spectroscopic and elemental data exploration of these derivatives confirmed their chemical structures. In vitro biological experiments against five bacteria and two fungi and the prediction of activity spectra for substances (PASS) revealed ascending antifungal and antibacterial activities compared with their antiviral activities. Minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) experiments were performed for two derivatives, 3 and 9, based on their antibacterial activities. Most of these derivatives showed >780% inhibition of fungal mycelial growth. Density functional theory (DFT) was used to calculate the chemical descriptors and thermodynamic properties, whereas molecular docking was performed against antibacterial drug targets, including PDB: 4QDI, 5A5E, 7D27, 1ZJI, 3K8E, and 2MRW, and antifungal drug targets, such as PDB: 1EA1 and 1AI9, to identify potential drug candidates for microbial pathogens. A 100 ns molecular dynamics simulation study revealed stable conformation and binding patterns in a stimulating environment by their uniform RMSD, RMSF, SASA, H-bond, and RoG profiles. In silico pharmacokinetic and quantitative structure–activity relationship (QSAR) calculations (pIC50 values 3.67~8.15) suggested that all the designed β-MGP derivatives exhibited promising results due to their improved kinetic properties with low aquatic and non-aquatic toxicities. These biological, structure–activity relationship (SAR) [lauroyl-(CH3(CH2)10CO-) group was found to have potential], and in silico computational studies revealed that the newly synthesized MGP derivatives are potential antibacterial/antifungal candidates and can serve as therapeutic targets for human and plant pathogens. [ABSTRACT FROM AUTHOR]

At present, the energy shortage and environmental pollution are the burning global issues. For centuries, fossil fuels have been used to meet worldwide energy demand. However, thousands of tons of greenhouse gases are released into the atmosphere when fossil fuels are burned, contributing to global warming. Therefore, green energy must replace fossil fuels, and hydrogen is a prime choice. Photocatalytic water splitting (PWS) under solar irradiation could address energy and environmental problems. In the past decade, solar photocatalysts have been used to manufacture sustainable fuels. Scientists are working to synthesize a reliable, affordable, and light-efficient photocatalyst. Developing efficient photocatalysts for water redox reactions in suspension is a key to solar energy conversion. Semiconductor nanoparticles can be used as photocatalysts to accelerate redox reactions to generate chemical fuel or electricity. Carbon materials are substantial photocatalysts for total WS under solar irradiation due to their high activity, high stability, low cost, easy production, and structural diversity. Carbon-based materials such as graphene, graphene oxide, graphitic carbon nitride, fullerenes, carbon nanotubes, and carbon quantum dots can be used as semiconductors, photosensitizers, cocatalysts, and support materials. This review comprehensively explains how carbon-based composite materials function as photocatalytic semiconductors for hydrogen production, the water-splitting mechanism, and the chemistry of redox reactions. Also, how heteroatom doping, defects and surface functionalities, etc., can influence the efficiency of carbon photocatalysts in H2 production. The challenges faced in the PWS process and future prospects are briefly discussed. [ABSTRACT FROM AUTHOR]

This correction notice addresses an error in a published paper titled "Immunoinformatics and Immunogenetics-Based Design of Immunogenic Peptides Vaccine against the Emerging Tick-Borne Encephalitis Virus (TBEV) and Its Validation through In Silico Cloning and Immune Simulation." The authors discovered that the abstract of the paper was an exact duplicate of the abstract from a previously published paper by the same authors. This mistake occurred due to a wrong version being mistakenly uploaded during the publication process. The corrected abstract provides information about the design of a potential antigenic and non-allergenic multi-epitope subunit vaccine against TBEV, which shows promise for both in vitro and in vivo analyses. The authors state that this error does not affect the scientific conclusions of the paper. [Extracted from the article]

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a human coronaviruses that emerged in China at Wuhan city, Hubei province during December 2019. Subsequently, SARS-CoV-2 has spread worldwide and caused millions of deaths around the globe. Several compounds and vaccines have been proposed to tackle this crisis. Novel recommended in silico approaches have been commonly used to screen for specific SARS-CoV-2 inhibitors of different types. Herein, the phytochemicals of Pakistani medicinal plants (especially Artemisia annua) were virtually screened to identify potential inhibitors of the SARS-CoV-2 main protease enzyme. The X-ray crystal structure of the main protease of SARS-CoV-2 with an N3 inhibitor was obtained from the protein data bank while A. annua phytochemicals were retrieved from different drug databases. The docking technique was carried out to assess the binding efficacy of the retrieved phytochemicals; the docking results revealed that several phytochemicals have potential to inhibit the SARS-CoV-2 main protease enzyme. Among the total docked compounds, the top-10 docked complexes were considered for further study and evaluated for their physiochemical and pharmacokinetic properties. The top-3 docked complexes with the best binding energies were as follows: the top-1 docked complex with a −7 kcal/mol binding energy score, the top-2 docked complex with a −6.9 kcal/mol binding energy score, and the top-3 docked complex with a −6.8 kcal/mol binding energy score. These complexes were subjected to a molecular dynamic simulation analysis for further validation to check the dynamic behavior of the selected top-complexes. During the whole simulation time, no major changes were observed in the docked complexes, which indicated complex stability. Additionally, the free binding energies for the selected docked complexes were also estimated via the MM-GB/PBSA approach, and the results revealed that the total delta energies of MMGBSA were −24.23 kcal/mol, −26.38 kcal/mol, and −25 kcal/mol for top-1, top-2, and top-3, respectively. MMPBSA calculated the delta total energy as −17.23 kcal/mol (top-1 complex), −24.75 kcal/mol (top-2 complex), and −24.86 kcal/mol (top-3 complex). This study explored in silico screened phytochemicals against the main protease of the SARS-CoV-2 virus; however, the findings require an experimentally based study to further validate the obtained results. [ABSTRACT FROM AUTHOR]

Green (sustainable) chemistry provides a framework for chemists, pharmacists, medicinal chemists and chemical engineers to design processes, protocols and synthetic methodologies to make their contribution to the broad spectrum of global sustainability. Green synthetic conditions, especially catalysis, are the pillar of green chemistry. Green chemistry principles help synthetic chemists overcome the problems of conventional synthesis, such as slow reaction rates, unhealthy solvents and catalysts and the long duration of reaction completion time, and envision solutions by developing environmentally benign catalysts, green solvents, use of microwave and ultrasonic radiations, solvent-free, grinding and chemo-mechanical approaches. 1,2,4-thiadiazole is a privileged structural motif that belongs to the class of nitrogen–sulfur-containing heterocycles with diverse medicinal and pharmaceutical applications. This comprehensive review systemizes types of green solvents, green catalysts, ideal green organic synthesis characteristics and the green synthetic approaches, such as microwave irradiation, ultrasound, ionic liquids, solvent-free, metal-free conditions, green solvents and heterogeneous catalysis to construct different 1,2,4-thiadiazoles scaffolds. [ABSTRACT FROM AUTHOR]