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Fluorescent Carbon Quantum Dots (CQDs) are being used in medical applications, particularly in theranostics. These Carbon Quantum Dots have been gaining more attention lately due to their potential as an effective replacement for hazardous synthetic organic dyes in a variety of biomedical applications, including live cell imaging and diagnostics. In this study, highly fluorescent Carbon Quantum Dots by one pot microwave based green route with a size of less than 10 nm, was prepared from commercially available almond resin, Prunus dulcis and conjugated with honey as additional reagent for surface functionalization. They exhibit a deep blue emission on excitation at 350 nm with an elevated quantum yield at 61%. They possess atomic nature and basic features such as high photo-stability, varying fluorescence, greater biocompatibility, and better water solubility. These fluorescent labels exhibit faster cellular invagination without disturbing the cell stability. The CQDs present cell imaging capacity with multi-coloration for visualizing the fine architecture of the nucleus naming, the nuclear membrane and nucleolus, which is linked with their varied, surface structures such as amphiphilic property and higher positive charges. These characteristics with minimal invasion have made carbon quantum dots to become the spotlight in theranostics. They can be used as alternatives to synthetic dyes for fluorescence- related cell-imaging. The intriguing fact about this approach is that it opens the possibility of combining therapy and diagnostics into one unit, which can alter how some diseases are handled and, in turn, transform the field of healthcare., (© 2024. The Author(s).)

We present a new selective Metamaterial Perfect Absorber (MPA) consisting of zinc oxide embedded silver (Ag@ZnO), designed for applications in infrared stealth technology. The numerical simulation included a wide frequency range from 1 to 1000 THz and shows that the design MPA structure presented two absorption peaks at the desired wavelengths of 1.7 µm and 6.5 µm. The absorptivity of both peaks reached approximately 93.1% and 93.5%. The first peak at 1.7 µm decreases the scattering of IR laser beams from the surface of the MPA structure and also lowers the infrared tracks that could direct laser-guided devices to its specific target. On the other hand, the second peak reduces the surface heat wave. The suggested MPA (Ag@ZnO) structure is activated by a plane wave using a full wave vector and a broad frequency domain solution. In the framework of computer simulation technology (CST) Microwave Studio, uses both Finite-Difference-Time-Domain (FDTD) and Finite-Element-Method (FEM) techniques to predict the optical behavior of the proposed MPA structure. Both peaks achieved a high value of absorptivity due to the simultaneous excitation of the electric and magnetic dipole at resonance wavelength., (© 2024. The Author(s).)

The distribution and composition of the vegetation are greatly affected by the edaphology and topography of an area. The current study explores the vegetation structure of the herbaceous layer at various habitats of district Kohat for the first time. A survey was conducted during the spring seasons of 2021, 2022 and 2023 selecting 40 sites on the basis of edaphology, topography, altitude, aspect and status. Data was collected via quadrat approach to establish plant communities by species Importance Value (IV), point out dominant species by Total IV (TIV) and dominant families via Total Family IV (TFIV). The quantitative biological spectrum was also calculated. Communities' phytosociological characteristics were analyzed via various diversity indices (Shannon's Index (H), Simpson's Index (D), Species Richness (SR), Evenness (E) and Maturity index (Mi)) while similarity between the communities was calculated by using Sorensen's Index. The findings revealed a total of 253 species belonging to 57 families having the dominant species Cynodon dactylon (L.) Pers. (TIV, 484.3) followed by Saussuria heteromalla (D. Don) Hand. (TIV, 360.4), Anagallis arvensis L. (TIV, 353.2) and Aristida adscensionis L. (TIV, 349.65). Among 40 plant communities, Poaceae (TFIV, 2706.6), Asteraceae (TFIV, 2018.8), Fabaceae (TFIV, 1071.5) and Brassicaceae (TFIV, 825.9) were the dominant families. Therophytes (TIV, 7882) class was the dominant life form class followed by hemicryptophytes (TIV, 2517) while microphylls (TIV, 4669) class was the dominant leaf size class followed by nanophylls (TIV, 5469). Environmental factors i.e. topography and edaphic characteristics, showed significant effects on the diversity of the communities. The study concludes in a diverse pattern of distribution with a rich flora in the area warranting its documentation which will preserve the valuable species opening vistas for future research., (© 2024. The Author(s).)

The study was designed to explore the corrosion prevention capabilities of Citrullus colocynthis seeds alkaloid-rich extract (CSEA) on MS in a 1 M HCl environment by use of electrochemical and theoretical methods. Notably, Electrochemical Impedance Spectroscopy (EIS) and potentiodynamic polarization were used to probe the impact of immersion time and temperature. Energy-dispersive X-ray spectroscopy (EDX) and spanning electron microscopy (SEM) were used to confirm the presence of a protective layer on the substrate surface. Density functional theory (DFT) method was used to optimize the investigated species by use of B3LYP/6-31 + G(d, p) level of theory. The global and local quantum chemical reactivity descriptors were calculated to explore the inhibition corrosion efficiency and to identify the most favorable sites for electrophilic and nucleophilic attacks. Monte Carlo (MC) and molecular dynamics simulation (MDS) methods were used to study the interactions between corrosion inhibitor and metal surface. Noteworthy, results showed that CSEA exhibited an impressive inhibition efficiency, which reached 94.3% with a concentration of 2 g/L at 298 K. Potentiodynamic polarization revealed that the extract acted as a mixed-type inhibitor. Nyquist graphs showed that charge-transfer resistance and dæouble-layer capacitance both rised with increasing CSEA concentration, suggesting better inhibition efficiency. Notably, the Langmuir adsorption isotherm is well-aligned with the adsorption of inhibitor compounds. Importantly, all aforementioned theoretical methods were in agreement with the experimental findings. The outcome of the present work supported using Citrullus colocynthis seeds alkaloid-rich extract as ecofriendly agents to prevent corrosion., (© 2024. The Author(s).)

Coxiella burnetii, the causative agent of Q fever, is an intracellular pathogen posing a significant global public health threat. There is a pressing need for dependable and effective treatments, alongside an urgency for further research into the molecular characterization of its genome. Within the genomic landscape of Coxiella burnetii, numerous hypothetical proteins remain unidentified, underscoring the necessity for in-depth study. In this study, we conducted comprehensive in silico analyses to identify and prioritize potential hypothetical protein of Coxiella burnetii, aiming to elucidate the structure and function of uncharacterized protein. Furthermore, we delved into the physicochemical properties, localization, and molecular dynamics and simulations, and assessed the primary, secondary, and tertiary structures employing a variety of bioinformatics tools. The in-silico analysis revealed that the uncharacterized protein contains a conserved Mth938-like domain, suggesting a role in preadipocyte differentiation and adipogenesis. Subcellular localization predictions indicated its presence in the cytoplasm, implicating a significant role in cellular processes. Virtual screening identified ligands with high binding affinities, suggesting the protein's potential as a drug target against Q fever. Molecular dynamics simulations confirmed the stability of these complexes, indicating their therapeutic relevance. The findings provide a structural and functional overview of an uncharacterized protein from C. burnetii, implicating it in adipogenesis. This study underscores the power of in-silico approaches in uncovering the biological roles of uncharacterized proteins and facilitating the discovery of new therapeutic strategies. The findings provide valuable preliminary data for further investigation into the protein's role in adipogenesis., (© 2024. The Author(s).)

The available Epstein Barr virus vaccine has tirelessly harnessed the gp350 glycoprotein as its target epitope, but the result has not been preventive. Right here, we designed a global multi-epitope vaccine for EBV; with special attention to making sure all strains and preventive antigens are covered. Using a robust computational vaccine design approach, our proposed vaccine is armed with 6-16 mers linear B-cell epitopes, 4-9 mer CTL epitopes, and 8-15 mer HTL epitopes which are verified to induce interleukin 4, 10 & IFN-gamma. We employed deep computational mining coupled with expert intelligence in designing the vaccine, using human Beta defensin-3-which has been reported to induce the same TLRs as EBV-as the adjuvant. The tendency of the vaccine to cause autoimmune disorder is quenched by the assurance that the construct contains no EBNA-1 homolog. The protein vaccine construct exhibited excellent physicochemical attributes such as Aliphatic index 59.55 and GRAVY - 0.710; and a ProsaWeb Z score of - 3.04. Further computational analysis revealed the vaccine docked favorably with EBV indicted TLR 1, 2, 4 & 9 with satisfactory interaction patterns. With global coverage of 85.75% and the stable molecular dynamics result obtained for the best two interactions, we are optimistic that our nontoxic, non-allergenic multi-epitope vaccine will help to ameliorate the EBV-associated diseases-which include various malignancies, tumors, and cancers-preventively., (© 2024. The Author(s).)

Understanding the distribution of the plant species of an unexplored area is the utmost need of the present-day. In order to collect vegetation data, Quadrat method was used having size of 1 m 2 . The composite soil samples from each site were tested for various edaphic properties. PC-ORD v.5 was used for the classification of the vegetation while CANOCO v.5.1 was used for ordination of the data and to find out the complex relationship between plants and environment. Survey was conducted during summer season and a total of 216 herbaceous species were recorded from forty different sites of District Kohat, Pakistan. Cluster Analysis (CA) and Two-Way Cluster Analysis (TWCA) classified the vegetation of forty sites into six major plant groups i.e., 1. Paspalum paspalodes, Alternanthera sessilis, Typha domingensis, 2. Cynodon dactylon, Parthenium hysterophorus, Brachiaria ramosa, 3. Cynodon dactylon, Eragrostis minor, Cymbopogon jwarancusa, 4. Cymbopogon jwarancusa, Aristida adscensionis, Boerhavia procumbens, 5. Cymbopogon jwarancusa, Aristida adscensionis, Pennisetum orientale and 6. Heteropogon contortus, Bothriochloa ischaemum, Chrysopogon serrulatus. They were named after the dominant species based on their Importance Value (IV). The detrended correspondence analysis (DCA) analysis further confirmed the vegetation classification. Canonical correspondence analysis (CCA) indicated that the species distribution in the area was strongly affected by various environmental factors including status, soil characteristics, topography and altitude., (© 2024. The Author(s).)

This work examines the capacity of Naringin and Rutin to influence the DNA damage response (DDR) pathway by investigating their interactions with key DDR proteins, including PARP-1, ATM, ATR, CHK1, and WEE1. Through a combination of in silico molecular docking and in vitro evaluations, we investigated the cytotoxic and genotoxic effects of these compounds on MDA-MB-231 cells, comparing them to normal human fibroblast cells (2DD) and quiescent fibroblast cells (QFC). The research found that Naringin and Rutin had strong affinities for DDR pathway proteins, indicating their capacity to specifically regulate DDR pathways in cancer cells. Both compounds exhibited preferential cytotoxicity towards cancer cells while preserving the vitality of normal 2DD fibroblast cells, as demonstrated by cytotoxicity experiments conducted at a dose of 10 µM. The comet experiments performed particularly on QFC cells provide valuable information on the genotoxic impact of Naringin and Rutin, highlighting the targeted initiation of DNA damage in cancer cells. The need to use precise cell models to appropriately evaluate toxicity and genotoxicity is emphasized by this discrepancy. In addition, ADMET and drug-likeness investigations have emphasized the pharmacological potential of these compounds; however, they have also pointed out the necessity for optimization to improve their therapeutic profiles. The antioxidant capabilities of Naringin and Rutin were assessed using DPPH and free radical scavenging assays at a concentration of 10 µM. The results confirmed that both compounds have a role in reducing oxidative stress, hence enhancing their anticancer effects. Overall, Naringin and Rutin show potential as medicines for modulating the DDR in cancer treatment. They exhibit selective toxicity towards cancer cells while sparing normal cells and possess strong antioxidant properties. This analysis enhances our understanding of the therapeutic uses of natural chemicals in cancer treatment, supporting the need for more research on their mechanisms of action and clinical effectiveness., (© 2024. The Author(s).)

The aim of the present study was to assess the drinking water quality in the selected urban areas of Lahore and to comprehend the public health status by addressing the basic drinking water quality parameters. Total 50 tap water samples were collected from groundwater in the two selected areas of district Lahore i.e., Gulshan-e-Ravi (site 1) and Samanabad (site 2). Water samples were analyzed in the laboratory to elucidate physico-chemical parameters including pH, turbidity, temperature, total dissolved solids (TDS), electrical conductivity (EC), dissolved oxygen (DO), total hardness, magnesium hardness, and calcium hardness. These physico-chemical parameters were used to examine the Water Quality Index (WQI) and Synthetic Pollution Index (SPI) in order to characterize the water quality. Results of th selected physico-chemical parameters were compared with World Health Organization (WHO) guidelines to determine the quality of drinking water. A GIS-based approach was used for mapping water quality, WQI, and SPI. Results of the present study revealed that the average value of temperature, pH, and DO of both study sites were within the WHO guidelines of 23.5 °C, 7.7, and 6.9 mg/L, respectively. The TDS level of site 1 was 192.56 mg/L (within WHO guidelines) and whereas, in site 2 it was found 612.84 mg/L (higher than WHO guidelines), respectively. Calcium hardness of site 1 and site 2 was observed within the range from 25.04 to 65.732 mg/L but, magnesium hardness values were higher than WHO guidelines. The major reason for poor water quality is old, worn-out water supply pipelines and improper waste disposal in the selected areas. The average WQI was found as 59.66 for site 1 and 77.30 for site 2. Results showed that the quality of the water was classified as "poor" for site 1 and "very poor " for site 2. There is a need to address the problem of poor water quality and also raise the public awareness about the quality of drinking water and its associated health impacts., (© 2024. The Author(s).)

Dengue virus is a single positive-strand RNA virus that is composed of three structural proteins including capsid, envelope, and precursor membrane while seven non-structural proteins (NS1, NS2A, NS2B, NS3A, NS3B, NS4, and NS5). Dengue is a viral infection caused by the dengue virus (DENV). DENV infections are asymptomatic or produce only mild illness. However, DENV can occasionally cause more severe cases and even death. There is no specific treatment for dengue virus infections. Therapeutic peptides have several important advantages over proteins or antibodies: they are small in size, easy to synthesize, and have the ability to penetrate the cell membranes. They also have high activity, specificity, affinity, and less toxicity. Based on the known peptide inhibitor, the current study designs peptide inhibitors for dengue virus envelope protein using an alanine and residue scanning technique. By replacing I21 with Q21, L14 with H14, and V28 with K28, the binding affinity of the peptide inhibitors was increased. The newly designed peptide inhibitors with single residue mutation improved the binding affinity of the peptide inhibitors. The inhibitory capability of the new promising peptide inhibitors was further confirmed by the utilization of MD simulation and free binding energy calculations. The molecular dynamics simulation demonstrated that the newly engineered peptide inhibitors exhibited greater stability compared to the wild-type peptide inhibitors. According to the binding free energies MM(GB)SA of these developed peptides, the first peptide inhibitor was the most effective against the dengue virus envelope protein. All peptide derivatives had higher binding affinities for the envelope protein and have the potential to treat dengue virus-associated infections. In this study, new peptide inhibitors were developed for the dengue virus envelope protein based on the already reported peptide inhibitor., (© 2024. The Author(s).)

Waste glass is hugely present in Morocco, and can be recycled for many geotechnical purposes, including road construction. In contrast, earthworks often produce significant amounts of clay waste that lack the necessary technical criteria for use as barriers. The present work aimed to study the influence of the addition of glass waste on the evolution of the mechanical characteristics of clays stabilized with crushed glass (particles less than 63 μm). The work consists of carrying out CBR, Proctor, and shear tests on natural clay taken as a reference and mixtures (clay-crushed glass) at different percentages. Results showed that the addition of glass to clay decreases the swelling and compaction indices along with modifying the intrinsic characteristics of the clay., (© 2024. The Author(s).)

In the current study, we utilized molecular modeling and simulation approaches to define putative potential molecular targets for Burdock Inulin, including inflammatory proteins such as iNOS, COX-2, TNF-alpha, IL-6, and IL-1β. Molecular docking results revealed potential interactions and good binding affinity for these targets; however, IL-1β, COX-2, and iNOS were identified as the best targets for Inulin. Molecular simulation-based stability assessment demonstrated that inulin could primarily target iNOS and may also supplementarily target COX-2 and IL-1β during DSS-induced colitis to reduce the role of these inflammatory mechanisms. Furthermore, residual flexibility, hydrogen bonding, and structural packing were reported with uniform trajectories, showing no significant perturbation throughout the simulation. The protein motions within the simulation trajectories were clustered using principal component analysis (PCA). The IL-1β-Inulin complex, approximately 70% of the total motion was attributed to the first three eigenvectors, while the remaining motion was contributed by the remaining eigenvectors. In contrast, for the COX2-Inulin complex, 75% of the total motion was attributed to the eigenvectors. Furthermore, in the iNOS-Inulin complex, the first three eigenvectors contributed to 60% of the total motion. Furthermore, the iNOS-Inulin complex contributed 60% to the total motion through the first three eigenvectors. To explore thermodynamically favorable changes upon mutation, motion mode analysis was carried out. The Free Energy Landscape (FEL) results demonstrated that the IL-1β-Inulin achieved a single conformation with the lowest energy, while COX2-Inulin and iNOS-Inulin exhibited two lowest-energy conformations each. IL-1β-Inulin and COX2-Inulin displayed total binding free energies of - 27.76 kcal/mol and - 37.78 kcal/mol, respectively, while iNOS-Inulin demonstrated the best binding free energy results at - 45.89 kcal/mol. This indicates a stronger pharmacological potential of iNOS than the other two complexes. Thus, further experiments are needed to use inulin to target iNOS and reduce DSS-induced colitis and other autoimmune diseases., (© 2024. The Author(s).)

Yellow fever outbreaks are prevalent, particularly in endemic regions. Given the lack of an established treatment for this disease, significant attention has been directed toward managing this arbovirus. In response, we developed a multiepitope vaccine designed to elicit an immune response, utilizing advanced immunoinformatic and molecular modeling techniques. To achieve this, we predicted B- and T-cell epitopes using the sequences from all structural (E, prM, and C) and nonstructural proteins of 196 YFV strains. Through comprehensive analysis, we identified 10 cytotoxic T-lymphocyte (CTL) and 5T-helper (Th) epitopes that exhibited overlap with B-lymphocyte epitopes. These epitopes were further evaluated for their affinity to a wide range of human leukocyte antigen system alleles and were rigorously tested for antigenicity, immunogenicity, allergenicity, toxicity, and conservation. These epitopes were linked to an adjuvant ( β -defensin) and to each other using ligands, resulting in a vaccine sequence with appropriate physicochemical properties. The 3D structure of this sequence was created, improved, and quality checked; then it was anchored to the Toll-like receptor. Molecular Dynamics and Quantum Mechanics/Molecular Mechanics simulations were employed to enhance the accuracy of docking calculations, with the QM portion of the simulations carried out utilizing the density functional theory formalism. Moreover, the inoculation model was able to provide an optimal codon sequence that was inserted into the pET-28a( +) vector for in silico cloning and could even stimulate highly relevant humoral and cellular immunological responses. Overall, these results suggest that the designed multi-epitope vaccine can serve as prophylaxis against the yellow fever virus., (© 2024. The Author(s).)

The pharmacological effects of limonene, especially their derivatives, are currently at the forefront of research for drug development and discovery as well and structure-based drug design using huge chemical libraries are already widespread in the early stages of therapeutic and drug development. Here, various limonene derivatives are studied computationally for their potential utilization against the capsid protein of Herpes Simplex Virus-1. Firstly, limonene derivatives were designed by structural modification followed by conducting a molecular docking experiment against the capsid protein of Herpes Simplex Virus-1. In this research, the obtained molecular docking score exhibited better efficiency against the capsid protein of Herpes Simplex Virus-1 and hence we conducted further in silico investigation including molecular dynamic simulation, quantum calculation, and ADMET analysis. Molecular docking experiment has documented that Ligands 02 and 03 had much better binding affinities (- 7.4 kcal/mol and - 7.1 kcal/mol) to capsid protein of Herpes Simplex Virus-1 than Standard Acyclovir (- 6.5 kcal/mol). Upon further investigation, the binding affinities of primary limonene were observed to be slightly poor. But including the various functional groups also increases the affinities and capacity to prevent viral infection of the capsid protein of Herpes Simplex Virus-1. Then, the molecular dynamic simulation confirmed that the mentioned ligands might be stable during the formation of drug-protein complexes. Finally, the analysis of ADMET was essential in establishing them as safe and human-useable prospective chemicals. According to the present findings, limonene derivatives might be a promising candidate against the capsid protein of Herpes Simplex Virus-1 which ultimately inhibits Herpes Simplex Virus-induced encephalitis that causes interventions in brain inflammation. Our findings suggested further experimental screening to determine their practical value and utility., (© 2024. The Author(s).)

In the last few decades, researchers have thoroughly studied the use of plants in Palestine, one of them is Cyclamen persicum Mill. (C. persicum). Cyclamen persicum has been historically cultivated since the 1700s due to its tuber. The tuber is known to stimulate the nasal receptors, thus triggering the sensory neurons. Cyclamen persicum has anti-inflammatory effects, reduces cholesterol levels, treats diabetes, and inhibits tumor growth. In this respect, in-vitro examination of antibacterial and anticancer activities and antioxidative potency of C. persicum ethanolic extract were evaluated. The antioxidative potency of the extracted plant material was determined spectrophotometrically using the DPPH free radical scavenging method and the HPLC-PDA method to evaluate its total phenolic content (TPC) and total flavonoid content (TFC). The experimental results revealed weak antibacterial activity of C. persicum extract against both gram negative (E. coli) and gram positive (Streptococcus aureus and S. aureus) bacterial strains, with the zones of inhibition found to be less than 8 mm. On the other hand, powerful activity against MCF7 breast cancer as well as HT29 colon cancer cell lines was obtained. The findings also revealed potent inhibition of free radicals and the presence of maximal levels of natural products such as phenolic compounds and flavonoids, which supportits biological activities and powerful ability to scavenge free radicals. HPLC results showed the presence of numerous flavonoid and phenolic compounds such as rutin, chlorogenic acid, kaempferol, trans-cinnamic acid, quercetin, sinapic acid, and p-coumaric acid., (© 2024. The Author(s).)

Breast cancer has rapidly increased in prevalence in recent years, making it one of the leading causes of mortality worldwide. Among all cancers, it is by far the most common. Diagnosing this illness manually requires significant time and expertise. Since detecting breast cancer is a time-consuming process, preventing its further spread can be aided by creating machine-based forecasts. Machine learning and Explainable AI are crucial in classification as they not only provide accurate predictions but also offer insights into how the model arrives at its decisions, aiding in the understanding and trustworthiness of the classification results. In this study, we evaluate and compare the classification accuracy, precision, recall, and F1 scores of five different machine learning methods using a primary dataset (500 patients from Dhaka Medical College Hospital). Five different supervised machine learning techniques, including decision tree, random forest, logistic regression, naive bayes, and XGBoost, have been used to achieve optimal results on our dataset. Additionally, this study applied SHAP analysis to the XGBoost model to interpret the model's predictions and understand the impact of each feature on the model's output. We compared the accuracy with which several algorithms classified the data, as well as contrasted with other literature in this field. After final evaluation, this study found that XGBoost achieved the best model accuracy, which is 97%., (© 2024. The Author(s).)

Saprolegnia parasitica is responsible for devastating infections in fish and poses a tremendous threat to the global aquaculture industry. Presently, no safe and effective control measures are available, on the contrary, use of banned toxic compounds against the pathogen is affecting humans via biomagnification routes. This pioneering study aims to design an effective multi-epitope multi-target vaccine candidate against S. parasitica by targeting key proteins involved in the infection process. The proteins were analyzed and linear B-cell epitopes, MHC class I, and class II epitopes were predicted. Subsequently, highly antigenic epitopes were selected and fused to a highly immunogenic adjuvant, 50S ribosomal protein L7/L12, to design a multi-epitope chimeric vaccine construct. The structure of the vaccine was generated and validated for its stereochemical quality, physicochemical properties, antigenicity, allergenicity, and virulence traits. Molecular docking analyses demonstrated strong binding interactions between the vaccine and piscine immune receptors (TLR5, MHC I, MHC II). Molecular dynamics simulations and binding energy calculations of the complexes, further, reflected the stability and favorable interactions of the vaccine and predicted its cytosolic stability. Immune simulations predicted robust and consistent kinetics of the immune response elicited by the vaccine. The study posits the vaccine as a promising solution to combat saprolegniasis in the aquaculture industry., (© 2024. The Author(s).)

Physicochemical and phytochemical assessment of leaf mustard (Brassica juncea L.) grown in different agroclimatic conditions is essential to highlight their compositional variability and evaluate the most suitable bunch of agroclimatic and agronomic practices. B. juncea is one of the important leafy vegetables that serve as source of vitamin A and C and iron, and plenty of antioxidants. This in situ research was executed to assess the quality variability of B. juncea grown in different agroecosystems. Leaves' samples of B. juncea were procured from 15 farmers' fields exhibiting different agroclimatic conditions i.e., elevation, nutrient management, temperature, irrigation, and tillage practices. Leaves' samples were subjected to physicochemical and phytochemical analysis, i.e., moisture, pH, TSS, ascorbic acid, carotenoids, phenolics, flavonoids, and antioxidant potential. In the leaves' samples of B. juncea, the target properties were found to vary significantly (P ≤ 0.05) in different agroclimatic conditions. The moisture content, ascorbic acid, phenolic content, carotenoids, and antioxidants were found in the range of 62.7-79.3%, 74-91 mg/100 g, 49.2-49.2 mg GAE/100 g, 436.3-480 mg β carotene/100 g, 32.7-46.67%, respectively. This study elaborates the significant variation of physicochemical and phytochemical attributes of B. juncea due to the prevailing agroclimatic conditions. This necessitates the appropriate choice of B. juncea concerning its composition and ecological conditions of its cultivation in the prospective health benefits., (© 2024. The Author(s).)

This study aims to investigate the chemical and mineral composition, antioxidant, analgesic, and anti-inflammatory effects of the aqueous extract of Cistus laurifolius var. atlanticus Pit. (Cistaceae). Additionally, molecular docking interactions of various ligands with antioxidant protein target urate oxidase (1R4U) and anti-inflammatory protein target cyclooxygenase-2 (3LN1), revealing potential dual activities and highlighting specific residue interactions. The chemical characterization focused at first glance on the mineral composition which showed that C. laurifolius extract is a mineral-rich source of potassium (K), magnesium (Mg), manganese (Mn), sodium (Na), phosphorus (P), and zinc (Zn). We next performed, ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) analysis, the latter showed various polyphenols in C. laurifolius extract including Gallic acid as the predominant polyphenol. Isoquercetin, Taxifolin and Astragalin were also among the major flavonoids detected. The antioxidant capacity of C. laurifolius leaves was tested using 2,2'-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), 2,2-diphenyl-1- picrylhydrazyl (DPPH) and reducing power (RP) assays. In vitro analysis of the anti-inflammatory property of C. laurifolius leaves was conducted by the albumin denaturation test and the in vivo was assessed in the sequel by carrageenan-induced paw edema test. The analgesic activity was evaluated in vivo using tail flick, acetic acid-induced contortion, and plantar tests. The findings showed that the leave extract had a powerful antioxidant activity with an IC 50 values of 2.92 ± 0.03 µg/mL (DPPH) and 2.59 ± 0.09 µg/mL (in RP test). The studied extract strongly abolished the induced inflammation (82%). Albumin denaturation test recorded an IC 50 value of 210 µg/mL. Importantly, the oral administration of C. laurifolius extract considerably reduced the nociceptive effect of acetic acid in rats, showing a significant analgesic effect in a dose-related manner. Altogether, our results showed that C. laurifolius can be a promising source of phytochemicals for drug development potential., (© 2023. The Author(s).)

Grass pea (L. sativus L.) is a widely cultivated crop worldwide, forming a symbiotic relationship with nitrogen-fixing rhizobia. Glyphosate is commonly used by farmers for weed control during agricultural processes. However, the application of this chemical herbicide negatively impacts soil fertility by affecting the nitrogen-fixing rhizobia. This study aimed to assess the effects of glyphosate on rhizobia isolated from healthy and robust Grass pea plants. Specifically, Grass pea plants exhibiting vigorous growth and a healthy appearance were intentionally selected to isolate rhizobia from their root nodules. The isolated rhizobia were then characterized based on their morphological features, biochemical properties, and resistance to abiotic traits. Rhizobial isolates from grass peas exhibited Gram-negative, rod-shaped morphology, milky colony color, and variable colony sizes. Additionally, the majority displayed smooth colony surfaces on yeast extract mannitol agar medium. Based on morphological and biochemical characteristics, the isolates could be grouped under the genus Rhizobium. Optimum growth conditions for these isolates were observed at temperatures between 28 and 38 °C, pH levels ranging from 5 to 8, and salt (NaCl) concentrations of 0.5% and 1%. At a concentration of 20 mL L -1 , glyphosate inhibited 5.52-47% of the Rhizobium population. The inhibition percentage increased to 17.1-53.38% at a concentration of 40 mL L -1 . However, when exposed to a higher concentration (60 mL/L) of glyphosate, 87% of the isolates were inhibited. The number of colonies after glyphosate exposure was significantly dependent on concentration, and there were notable differences between treatments with varying glyphosate concentrations (p < 0.05). Glyphosate negatively impacted the survival of grass pea rhizobia, leading to a reduction in the Rhizobium population (CFU). However, the effect varied between Rhizobium isolated from grass pea root nodules., (© 2023. The Author(s).)

The study aimed at investigating the phytochemical composition, antioxidant and antibacterial activities of essential oils (EOs) of Origanum grossii and Thymus pallidus. The selection of these plants for the study was driven by a comprehensive survey conducted in the Ribat Elkheir region of Morocco, where these plants are widely utilized. The results reflect the valorization of these plants based on the findings of the regional survey. The GC-MS phytochemical analysis revealed that the main constituents of the essential oil were carvacrol and thymol for O. grossii and T. pallidus respectively. Quantitative assays demonstrated that O. grossii exhibited higher levels of polyphenols (0.136 mg AGE/mg EO) and flavonoids (0.207 mg QE/mg EO) compared to T. pallidus. The DPPH assay indicated that O. grossii EOs possessed approximately twice the antiradical activity of T. pallidus, with IC 50 values of approximately 0.073 mg/mL and 0.131 mg/mL, respectively. The antibacterial activity tests showed that both essential oils exhibited significant inhibition zones ranging from 26 to 42 mm against all tested bacterial strains. The MIC values varied among the bacteria, generally falling within the range of 0.31 to 2.44 µg/mL, demonstrating the potency of the EOs to serve as antibacterial. Molecular docking revealed that O. grossii and T. pallidus essential oils interact with antibacterial and antioxidant proteins (1AJ6 and 6QME). Key compounds in O. grossii include p-cymene, eucalyptol, and carvacrol, while T. pallidus contains potent chemicals like p-cymene, ɤ-maaliene, valencene, α-terpinene, caryophyllene, himachalene, and thymol. Notably, the most potent chemicals in Origanum grossii are p-cymene, eucalyptol, and carvacrol, while the most potent chemicals in Thymus pallidus are p-cymene, α-terpinene, and thymol. These findings suggest that these plant EOs could be used to develop new natural products with antibacterial and antioxidant activity., (© 2023. The Author(s).)

To eliminate lead (Pb) ions from metallic solutions, the cationic resin in solid form was utilized. The characterization of the adsorbent was performed using GTA/GTD, SEM spectroscopy, and EDX analysis. The results of these analyses provided insights into the structure and composition of the resin. The removal of Pb (II) ions was found to be highly dependent on various parameters. Firstly, the pH of the metal solution played a crucial role, as the adsorption capacity increased with the pH of the solution, at a maximum equal to (R = 84.78%), at a pH = 8.0. Additionally, the concentration of Pb (II) ions present in the solution influenced the adsorption technique's capacity, with higher concentrations leading to increased adsorption, analysis overhead of high concentration present (100 mg L -1 ) of the metal lead (II) study, a saturation corresponding a plateau to the resin polymeric saturation is 93.18 mg g -1 . To determine the optimal mass of the resin adsorbent, a study was conducted to maximize the removal of Pb (II) ions, at the mass 1.0 g showed that the proportion of inorganic pollutants removed from Pb (II) is entirely qualitative (100%). Furthermore, the effect of temperature on the adsorption process was investigated. It was observed that the rate of the Pb (II) adsorption process decreased as the temperature increased. Kinetic studies were performed to gain further insights into the adsorption process. Pseudo-first-order and pseudo-second-order models, along with the intra-particle diffusion model, were utilized for this purpose. The results indicated that the adsorption process was fast, as evidenced by the findings from the pseudo-second-order study. The saturation technical process was studied, employing several different isothermal models, including Langmuir, Freundlich, and Temkin. Among these models, the Langmuir model was found to best describe the phenomenon of lead metal adsorption by the resin polymeric, is equal to 11.23 mg g -1 , with the experimental value precisely (R 2  = 0.999). Finally, various thermodynamic techniques were applied to analyze the adsorption process. The thermodynamic parameters such as ΔG° (- 9.78 to - 9.27 kJ mol -1 ), ΔH° (14.85 kJ mol -1 ), and ΔS° (0.017 kJ mol -1 ) were determined. These values indicated that the adsorption process was endothermic and spontaneous, further emphasizing its impetuous nature. The results of the molecular dynamics calculations demonstrated that amino groups are very important in defining the characteristics of cation adsorption. We conclude that this new adsorbent has the potential to significantly improve the process of regularly removing heavy metal ions from wastewater., (© 2023. The Author(s).)

The current work attempts to explore the influence of three extraction solvents on phytochemical composition, content of polyphenols, antioxidant potential, and antibacterial capacity of hydroethanolic, acetonic, and aqueous extracts from Moroccan Mentha longifolia leaves. To achieve this goal, the chemical composition was identified using an HPLC-DAD examination. The contents of polyphenols were assessed, while the total antioxidant capacity (TAC), the DPPH test, and the reducing power test (RP) were utilized to determine antioxidant capacity. To assess the antibacterial activity, the microdilution technique was carried out to calculate the minimum inhibitory (MIC) and minimum bactericidal concentrations (MBC) of extracts against four nosocomial bacteria (Bacillus cereus, Pseudomonas aeruginosa, Escherichia coli, Staphylococcus aureus). Additionally, the antibacterial and antioxidant activities of all tested extracts were examined in silico against the proteins NADPH oxidase and Bacillus cereus phospholipase C. Study reveals that M. longifolia extracts contain high phenolic and flavonoids. Additionally, the hydroethanolic extract contained the highest amounts of phenolic and flavonoid content, with values of 23.52 ± 0.14 mg Gallic acid equivalent/g dry weight and 17.62 ± 0.36 mg Quercetin Equivalent/g dry weight, respectively compared to the other two extracts. The same extract showed the best antioxidant capacity (IC 50  = 39 µg/mL ± 0.00), and the higher RP (EC 50 of 0.261 ± 0.00 mg/mL), compared to the acetonic and aqueous extract regarding these tests. Furthermore, the hydroethanolic and acetonic extracts expressed the highest TAC (74.40 ± 1.34, and 52.40 ± 0.20 mg EAA/g DW respectively), compared with the aqueous extract. Regarding antibacterial activity, the MIC value ranges between 1.17 and 12.50 mg/mL. The in-silico results showed that the antibacterial activity of all extracts is principally attributed to kaempferol and ferulic acid, while antioxidant capacity is attributed to ferulic acid., (© 2023. Springer Nature Limited.)

The present study deals with the advanced in-silico analyses of several Apigenin derivatives to explore human papillomavirus-associated cervical cancer and DNA polymerase theta inhibitor properties by molecular docking, molecular dynamics, QSAR, drug-likeness, PCA, a dynamic cross-correlation matrix and quantum calculation properties. The initial literature study revealed the potent antimicrobial and anticancer properties of Apigenin, prompting the selection of its potential derivatives to investigate their abilities as inhibitors of human papillomavirus-associated cervical cancer and DNA polymerase theta. In silico molecular docking was employed to streamline the findings, revealing promising energy-binding interactions between all Apigenin derivatives and the targeted proteins. Notably, Apigenin 4'-O-Rhamnoside and Apigenin-4'-Alpha-L-Rhamnoside demonstrated higher potency against the HPV45 oncoprotein E7 (PDB ID 2EWL), while Apigenin and Apigenin 5-O-Beta-D-Glucopyranoside exhibited significant binding energy against the L1 protein in humans. Similarly, a binding affinity range of - 7.5 kcal/mol to - 8.8 kcal/mol was achieved against DNA polymerase theta, indicating the potential of Apigenin derivatives to inhibit this enzyme (PDB ID 8E23). This finding was further validated through molecular dynamic simulation for 100 ns, analyzing parameters such as RMSD, RMSF, SASA, H-bond, and RoG profiles. The results demonstrated the stability of the selected compounds during the simulation. After passing the stability testing, the compounds underwent screening for ADMET, pharmacokinetics, and drug-likeness properties, fulfilling all the necessary criteria. QSAR, PCA, dynamic cross-correlation matrix, and quantum calculations were conducted, yielding satisfactory outcomes. Since this study utilized in silico computational approaches and obtained outstanding results, further validation is crucial. Therefore, additional wet-lab experiments should be conducted under in vivo and in vitro conditions to confirm the findings., (© 2023. Springer Nature Limited.)

The Middle Atlas is a Moroccan territory that serves as an abode to plants with incredible biodiversity, of which aromatic and medicinal plants that have been of folkloric use are a significant component. However, their effective utilization in modern medicine requires the characterization of their phytochemicals to facilitate their entry into drug discovery pipelines. Hence, this study aimed to characterize and investigate the antioxidant activity and antimicrobial effects of the essential oils (EOs) of Salvia lavandulifolia subsp. mesatlantica and Salvia officinalis L. by use of in vitro and in silico assays. Ten phytochemicals were identified in the EOs of S. lavandulifolia, while twenty phytochemicals were identified in S. officinalis. Camphor was the most abundant compound in both species, comprising 26.70% and 39.24% of the EOs of S. lavandulifolia and S. officinalis, respectively. The EOs of both plants exhibited significant DPPH free radical scavenging activity, with S. lavandulifolia and S. officinalis showing estimated scavenging rates of 92.97% and 75.20%, respectively. In terms of Ferric Reducing Antioxidant Power (FRAP), S. officinalis demonstrated a higher value (72.08%) compared to that of S. lavandulifolia (64.61%). Evaluation of the antimicrobial effects of the EOs of S. officinalis and S. lavandulifolia against microorganisms revealed bactericidal activities against Proteus mirabilis and Bacillus subtilis at low concentrations. It showed bactericidal activities against Staphylococcus aureus and Candida albicans at a relatively higher concentration. Molecular docking of antioxidant and antimicrobial proteins offers significant insights into ligand-protein interactions, facilitating the development of innovative therapeutics from the current study. Ultimately, this study identified the phytochemical composition of S. lavandulifolia and S. officinalis and highlighted their potential for therapeutic discovery., (© 2023. Springer Nature Limited.)

Starch is added to the fabric surface to secure weaving process. During finishing these sized particles are removed from the fabric and prepared it for printing and dyeing. Chemicals de-sizing agents damage fabric surfaces and reduce the quality of the product. An alternative to these conventional desizing agents is the use of biological molecules i.e. enzymes. The current study compares traditional de-sizing to bio-based de-sizing methods, as well as the optimization of fabric desizing settings using crude amylase. Amylase-producing Bacillus cereus AS2 was isolated from indigenous soil samples. The maximal fermentative de-sizing capability was discovered at 72 h, with no fabric surface degradation. Chemical desizing showed that the fabric lost all sizing agents to TEGEWA scale 9 within 1 h in presence of 5N HCl. Optimal studies for desizing showed that 1000 IU/ml of amylase resulted in maximum de-sizing within 15 h at 60 °C and 0.5% Triton-X. Water absorbance and weight loss, both parameters were used to check the desizing efficacy and it was found that de-sizing to same scale was occurred in the case of enzyme as well as commercially desized fabric. Enzyme desized cloth was found to be free of any starch particles in SEM micrographs, identical to industrially de-sized fabric, ensuring bioprocess efficacy., (© 2023. The Author(s).)

Cancer is among the top causes of death, accounting for an estimated 9.6 million deaths in 2018, it appeared that approximately 500,000 people die from cancer in the United States alone annually. The SHP2 plays a major role in regulation of cell growth, proliferation, and differentiation, and functional upregulation of this enzyme is linked to oncogenesis and developmental disorders. SHP2 activity has been linked to several cancer types for which no drugs are currently available. In our study, we aimed to design peptide inhibitors against the SHP2 mutant. The crystal structure of the human Src SH2-PQpYEEIPI peptide mutant was downloaded from the protein databank. We generated several peptides from the native wild peptide using an in silico mutagenesis method, which showed that changes (P302W, Y304F, E306Q, and Q303A) might boost the peptide's affinity for binding to SHP2. Furthermore, the dynamical stability and binding affinities of the mutated peptide were confirmed using Molecular dynamics simulation and Molecular Mechanics with Generalized Born and Surface Area Solvation free energy calculations. The proposed substitution greatly enhanced the binding affinity at the residue level, according to a study that decomposed energy into its component residues. Our proposed peptide may prevent the spread of cancer by inhibiting SHP2, according to our detailed analyses of binding affinities., (© 2023. The Author(s).)