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Abstract Through the real polynomials of the shifted knots, the α-Bernstein–Kantorovich operators are studied in their Stancu form, and the approximation properties are obtained. We obtain some direct approximation theorem in terms of Lipschitz type maximum function and Peetre’s K-functional, as well as Korovkin’s theorem. Eventually, the modulus of continuity is used to compute the upper bound error estimation.

Nanoscopic fluids especially viscoelastic Nanofluids are very useful in engineering and industrial problems. This research is to determine the open channel flow of a viscoelastic nanofluid (namely Oldroyd-B (OBNF)). Oldroyd-B fluid (OBF) was used as the base fluid and molybdenum disulphide nanopatrials were added in the fluid to form desired OBNF. To convert the mathematical model to a fractional model from a classical order partial differential equation PDE, fractional type derivative named Caputo-Fabrizio (CF) was used. The main objective of this study is to find the exact mathematical solution for the temperature, concentration and velocity distributions by using integral transformation technique. Final results are discussed graphically for the influence of different parameters on calculated temperature, concentration and velocity. Skin friction of the said fluid and engineering related dimensionless numbers including Reynolds number (Re), Prandtl number (Pr), Grashof number (Gr) and Schmidt number (Sc) are also discussed. At the end a comparison is illustrated in graphical form between current studied fluid (i.e. OBNF), another non-Newtonian fluid (i.e. Maxwell Nanofluid (MWNF)) and Newtonian fluid. As we know speed of Newtonian fluid is greater than non-Newtonian fluid, the same statement is validated by our solution. It is also noted that adding molybdenum disulphide nanoparticles to grease, heat transmission increased to 19.11% and mass transmission decreased to 2.51%.

Abstract This study aimed to compare the effects of knee strengthening exercises to those of polyvagal theory–based exercises combined with knee strengthening exercises on selected outcomes in women with grade II knee osteoarthritis (OA). A randomized controlled trial was conducted, in which 60 female participants diagnosed with grade II knee OA, with a mean age of 57.27 ± 7.81 years and knee pain rated between 4 and 7 on the visual analog scale (VAS), were assigned to either the knee strengthening exercise group (Group 1, n = 30) or the polyvagal theory–based exercise plus knee strengthening exercise group (Group 2, n = 30). Pre- and posttreatment assessment of outcome variables, including WOMAC scores (joint pain, joint stiffness, functional limitations, and the overall index), WHOQOL scores (overall quality of life, general health, physical, psychological, social, and environmental domains), and heart rate variability (HRV, time and frequency domains), were analyzed. Group 2 demonstrated significantly greater reductions in joint pain, stiffness, and functional limitations than Group 1 after the intervention. Group 2 presented with significantly improved WOMAC scores, indicating better overall outcomes. Group 2 showed significant improvements in the psychological and social domains regarding quality of life. There were no significant differences in the physical domain or the environmental domain. Group 2 showed a significant increase in high-frequency power (HF) and a significant decrease in the LF/HF ratio, suggesting improved autonomic regulation. A combination of polyvagal exercise and knee strengthening training resulted in superior outcomes compared to knee strengthening exercises alone in women with grade II knee OA. These findings support the potential effectiveness of incorporating polyvagal exercises as an adjunctive intervention for osteoarthritis management.

Diabetes mellitus (DM) represents a problem for the healthcare system worldwide. DM has very serious complications such as blindness, kidney failure, and cardiovascular disease. In addition to the very bad socioeconomic impacts, it influences patients and their families and communities. The global costs of DM and its complications are huge and expected to rise by the year 2030. DM is caused by genetic and environmental risk factors. Genetic testing will aid in early diagnosis and identification of susceptible individuals or populations using ATP-sensitive potassium (KATP) channels present in different tissues such as the pancreas, myocardium, myocytes, and nervous tissues. The channels respond to different concentrations of blood sugar, stimulation by hormones, or ischemic conditions. In pancreatic cells, they regulate the secretion of insulin and glucagon. Mutations in the KCNJ11 gene that encodes the Kir6.2 protein (a major constituent of KATP channels) were reported to be associated with Type 2 DM, neonatal diabetes mellitus (NDM), and maturity-onset diabetes of the young (MODY). Kir6.2 harbors binding sites for ATP and phosphatidylinositol 4,5-diphosphate (PIP2). The ATP inhibits the KATP channel, while the (PIP2) activates it. A Kir6.2 mutation at tyrosine330 (Y330) was demonstrated to reduce ATP inhibition and predisposes to NDM. In this study, we examined the effect of mutations on the Kir6.2 structure using bioinformatics tools and molecular dynamic simulations (SIFT, PolyPhen, SNAP2, PANTHER, PhD&SNP, SNP&Go, I-Mutant, MuPro, MutPred, ConSurf, HOPE, and GROMACS). Our results indicated that M199R, R201H, R206H, and Y330H mutations influence Kir6.2 structure and function and therefore may cause DM. We conclude that MD simulations are useful techniques to predict the effects of mutations on protein structure. In addition, the M199R, R201H, R206H, and Y330H variant in the Kir6.2 protein may be associated with DM. These results require further verification in protein–protein interactions, Kir6.2 function, and case-control studies.

Neurodegenerative disorders, such as Alzheimer’s disease (AD), negatively affect the economic and psychological system. For AD, there is still a lack of disease-altering treatments and promising cures due to its complex pathophysiology. In this study, we computationally screened the natural database of fungal metabolites against three known therapeutic target proteins of AD. Initially, a pharmacophore-based, drug-likeness category was employed for screening, and it filtered the 14 (A–N) best hits out of 17,544 fungal metabolites. The 14 best hits were docked individually against GSK-3β, the NMDA receptor, and BACE-1 to investigate the potential of finding a multitarget inhibitor. We found that compounds B, F, and L were immuno-toxic, whereas E, H, I, and J had a higher LD50 dose (5000 mg/kg). Among the examined metabolites, the Bisacremine-C (compound I) was found to be the most active molecule against GSK-3β (ΔG: −8.7 ± 0.2 Kcal/mol, Ki: 2.4 × 106 M−1), NMDA (ΔG: −9.5 ± 0.1 Kcal/mol, Ki: 9.2 × 106 M−1), and BACE-1 (ΔG: −9.1 ± 0.2 Kcal/mol, Ki: 4.7 × 106 M−1). It showed a 25-fold higher affinity with GSK-3β, 6.3-fold higher affinity with NMDA, and 9.04-fold higher affinity with BACE-1 than their native ligands, respectively. Molecular dynamic simulation parameters, such as RMSD, RMSF, Rg, and SASA, all confirmed that the overall structures of the targeted enzymes did not change significantly after binding with Bisacremine-C, and the ligand remained inside the binding cavity in a stable conformation for most of the simulation time. The most significant hydrophobic contacts for the GSK-3β-Bisacremine-C complex are with ILE62, VAL70, ALA83, and LEU188, whereas GLN185 is significant for H-bonds. In terms of hydrophobic contacts, TYR184 and PHE246 are the most important, while SER180 is vital for H-bonds in NMDA-Bisacremine-C. THR232 is the most crucial for H-bonds in BACE-1-Bisacremine-C and ILE110-produced hydrophobic contacts. This study laid a foundation for further experimental validation and clinical trials regarding the biopotency of Bisacremine-C.

The current study aims to examine the economically viable biomass feedstocks for bioenergy generation and their export potential. The Product Space Model (PSM) is the primary tool used to achieve the aim by accomplishing certain objectives. The study’s findings show that Pakistan has abundant biomass resources for energy production. Canola oil, leather flesh wastes, and poultry fattening show the highest PRODY values, 46,735, 44,438, and 41,791, respectively. These have high-income potential and are considered feasible for export after meeting local energy demand. While goat manure, cashew nutshell, and cotton stalk show lower income potential having values of 3,641, 4,225, and 4,421, respectively. The biowastes having low-income potential are more beneficial to utilize in energy generation plants within the country. The United States is observed to make the most sophisticated products, indicated by an EXPY value of 36296.89. While the minimum level of sophistication is observed for Indonesia, as revealed by its EXPY value of 22235.41 among all considered countries. The PSM policy map analysis of the current study shows that Pakistan and Argentina are located in the Parsimonious Policy quadrant, suggesting shifting toward unexploited products closely related to the existing export baskets. Although the United States, China, India, Indonesia, and Brazil are found in the most desired Let-it-be Policy quadrant. They have more room to diversify their industries and enhance their export potential. The study has practical applications in economic, social, and environmental perspectives, focusing on economic, clean, and sufficient energy. Furthermore, exportable biomass feedstocks are identified to strengthen the economy. Further research must be conducted to evaluate other indicators of the PSM to explore the proximity aspect of PSM, as it would provide a clearer picture of bioenergy and biomass export prospects.

This study aims to examine the potential of non-edible seed oil (Cucumis melo var. agrestis), seed oil content 29.1%, FFA 0.64 (mg KOH/g) for biodiesel production via nano-catalyst. The catalyst was characterized using X-ray diffraction spectroscopy (XRD), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and energy dispersive X-ray spectroscopy (EDX). The maximum biodiesel yield (93%) was attained under optimized conditions, i.e., 9:1 methanol to oil molar ratio, 2 wt% catalyst (MgO) at 60°C. The synthesized biodiesel yield was optimized through response surface technology via Box Behnken design (BBD). Biodiesel was characterized by advanced analytical techniques, including gas chromatography and mass spectroscopy, FTIR, and nuclear magnetic resonance (NMR). Fuel properties of synthesized biodiesel, including density (0.800 kg/L), K. viscosity @ 40°C (4.23 cSt), cloud point −12°C, pour point −7°C, sulfur content (0.0001%), flash point (73.5°C), total acid no (0.167 mg KOH/g) were found in lines with international standard of American Society of Testing Materials (ASTM). Cucumis melo var. agrestic seed oil and nano MgO catalyst appeared as economical, sustainable, and feasible candidates to overcome global energy glitches and environmental issues. The study findings involving unpalatable seed oil will be a promising step toward non-food biomass biorefinery.

The unique properties of NB, such as its nano-size effect and greater adsorption capacity, have the potential to mitigate ammonia (NH3) emission, but may also pose threats to soil life and their associated processes, which are not well understood. We studied the influence of different NB concentrations on NH3 emission, soil microbial biomass, nutrient mineralization, and corn nutrient uptake from farmyard manure (FM). Three different NB concentrations i.e., 12.5 (NB1), 25 (NB2), and 50% (NB3), alone and in a fertilizer mixture with FM, were applied to corn. NB1 alone increased microbial biomass in soil more than control, but other high NB concentrations did not influence these parameters. In fertilizer mixtures, NB2 and NB3 decreased NH3 emission by 25% and 38%, respectively, compared with FM alone. Additionally, NB3 significantly decreased microbial biomass carbon, N, and soil potassium by 34%, 36%, and 14%, respectively, compared with FM. This toxicity to soil parameters resulted in a 21% decrease in corn K uptake from FM. Hence, a high NB concentration causes toxicity to soil microbes, nutrient mineralization, and crop nutrient uptake from the FM. Therefore, this concentration-dependent toxicity of NB to soil microbes and their associated processes should be considered before endorsing NB use in agroecosystems.

Proteins are central to life functions. Alterations in the structure of proteins are reflected in their function. Misfolded proteins and their aggregates present a significant risk to the cell. Cells have a diverse but integrated network of protection mechanisms. Streams of misfolded proteins that cells are continuously exposed to must be continually monitored by an elaborated network of molecular chaperones and protein degradation factors to control and contain protein misfolding problems. Aggregation inhibition properties of small molecules such as polyphenols are important as they possess other beneficial properties such as antioxidative, anti-inflammatory, and pro-autophagic properties and help neuroprotection. A candidate with such desired features is important for any possible treatment development for protein aggregation diseases. There is a need to study the protein misfolding phenomenon so that we can treat some of the worst kinds of human ailments related to protein misfolding and aggregation.

Chromatin remodeling, specifically the tissue-specific regulation in mineralized tissues, is an understudied avenue of gene regulation. Here we show that Baf45a and Baf45d, two Baf45 homologs belong to ATPase-dependent SWI/SNF chromatin remodeling complex, preferentially expressed in osteoblasts and odontoblasts compared to Baf45b and Baf45c. Recently, biochemical studies revealed that BAF45A associates with Polybromo-associated BAF (PBAF) complex. However, the BAF45D subunit belongs to the polymorphic canonical BRG1-associated factor (cBAF) complex. Protein profiles of osteoblast and odontoblast differentiation uncovered a significant increase of BAF45A and PBAF subunits during early osteoblast and odontoblast maturation. Chromatin immunoprecipitation sequencing (ChIP-seq) during the bone marrow stromal cells (BMSCs) differentiation showed higher histone H3K9 and H3K27 acetylation modifications in the promoter of Baf45a and Baf45d and increased binding of bone and tooth specific transcription factor RUNX2. Overexpression of Baf45a in osteoblasts activates genes essential for the progression of osteoblast maturation and mineralization. Furthermore, shRNA-mediated knockdown of Baf45a in odontoblasts leads to markedly altered genes responsible for the proliferation, apoptosis, DNA repair, and modest decrease in dentinogenic marker gene expression. Assay for Transposase-Accessible Chromatin sequencing (ATAC-seq) assay in Baf45a knockout osteoblasts revealed a noticeable reduction in chromatin accessibility of osteoblast and odontoblast specific genes, along with transcription factor Atf4 and Klf4. Craniofacial mesenchyme-specific loss of Baf45a modestly reduced the mineralization of the tooth and mandibular bone. These findings indicated that BAF45A-dependent mineralized tissue-specific chromatin remodeling through PBAF-RUNX2 crosstalk results in transcriptional activation is critical for early differentiation and matrix maturation of mineralized tissues.

The root-knot nematode Meloidogyne incognita is one of the most damaging plant-parasitic nematodes and is responsible for significant crop losses worldwide. Rising human health and environmental concerns have led to the withdrawal of commonly used chemical nematicides. There has been a tremendous demand for eco-friendly bio-nematicides with beneficial properties to the nematode hosting plants, which encourages the need for alternative nematode management practices. The current study was undertaken to determine the nematicidal potential of cotton seed cake (CSC) against second-stage juvenile (J2) hatching, J2 mortality, and J2 penetration of M. incognita in tomato plants in vitro. J2s and egg masses of M. incognita were exposed to four concentrations (250, 500, 750, and 1000 mg/L) of CSC extracts. The higher J2 mortality and inhibition of J2 hatching were found at 1000 mg/L, while the least effective result was observed at 250 mg/L of the CSC extract. The CSC extract applied with the concentrations mentioned above also showed inhibition of J2 penetration in tomato roots; 1000 mg/L showed the highest inhibition of penetration, while 250 mg/L displayed the least inhibition. Using gas chromatography-mass spectroscopy, we identified 11 compounds, out of which 9,12-Octadecadienoic acid, Hexadecanoic acid, and Tetradecanoic acid were found as major compounds. Subsequently, in silico molecular docking was conducted to confirm the nematicidal behavior of CSC based on binding interactions of the above three major compounds with the targeted protein acetylcholine esterase (AChE) of M. incognita. The values of binding free energy are −5.3, −4.5, and −4.9 kcal/mol, observed for 9,12-Octadecadienoic acid, n-Hexadecanoic acid, and Tetradecanoic acid, respectively, suggesting that 9,12-Octadecadienoic acid binds with the receptor AChE more efficiently than the other two ligands. This study indicates that CSC has nematicidal potential that can be used to control M. incognita for sustainable agriculture.

Globally, people are highly affected by Cadmium (Cd), the most hazardous heavy metal. It has been implicated in various pathogeneses. Oxidative stress may be one the main reasons for Cd-induced disorders in the body. This article investigates the protective ability of Catharanthus roseus (CR) extract on oxidative stress in the kidney and liver of rats exposed to Cd. After 21 days, a significant increase in MDA concentration (6.81 ± 0.05), (6.64 ± 0.03) was observed in Cd-treated groups compared to the control (5.54 ± 0.02), (5.39 ± 0.04) for the kidney and liver, respectively, while significant changes were observed in the haematological parameters. Antioxidant enzymes, GPx, CAT, and SOD showed a significant decrease in their activity. We established that increasing the concentration of Cd in the presence of H2O2 was able to cause stand scission in pBR322 plasmid DNA, which may be due to the mediation of ROS generated in the process. The antioxidant ability of CR extract was tested in DPPH and H2O2 scavenging assay, depicted by the increase in the percentage inhibition. Upon treatment of CR extract to rats, MDA concentration was decreased for the kidney and liver compared to the Cd-treated groups. This was again confirmed by comet assay of both tissues, where the degree of cellular DNA breakage caused by Cd toxicity decreased significantly upon treatment with CR extract. Overall, the results suggest that Cd plays a major role as an effector metal ion, causing a decrease in the concentration and activity of AO enzymes and enhanced lipid peroxidation. ROS production resulted in oxidative DNA damage within the cell, whereas CR extract showed potential antioxidant activity against ROS-mediated DNA damage induced by Cd poisoning.

Multicellular organisms maintain structure and function of tissues/organs through emergent, self-organizing behavior. In this report, we demonstrate a critical role for lung mesenchymal stromal cell (L-MSC) aging in determining the capacity to form three-dimensional organoids or ‘alveolospheres’ with type 2 alveolar epithelial cells (AEC2s). In contrast to L-MSCs from aged mice, young L-MSCs support the efficient formation of alveolospheres when co-cultured with young or aged AEC2s. Aged L-MSCs demonstrated features of cellular senescence, altered bioenergetics, and a senescence-associated secretory profile (SASP). The reactive oxygen species generating enzyme, NADPH oxidase 4 (Nox4), was highly activated in aged L-MSCs and Nox4 downregulation was sufficient to, at least partially, reverse this age-related energy deficit, while restoring the self-organizing capacity of alveolospheres. Together, these data indicate a critical role for cellular bioenergetics and redox homeostasis in an organoid model of self-organization and support the concept of thermodynamic entropy in aging biology.

Air pollution has serious environmental and human health-related consequences; however, little work seems to be undertaken to address the harms in Middle Eastern countries, including Saudi Arabia. We installed a continuous air quality monitoring station in Jeddah, Saudi Arabia and monitored several air pollutants and meteorological parameters over a 2-year period (2018–2019). Here, we developed two supervised machine learning models, known as quantile regression models, to analyze the whole distribution of the modeled pollutants, not only the mean values. Two pollutants, namely NO2 and O3, were modeled by dividing their concentrations into several quantiles (0.05, 0.25, 0.50, 0.75, and 0.95) and the effect of several pollutants and meteorological variables was analyzed on each quantile. The effect of the explanatory variables changed at different segments of the distribution of NO2 and O3 concentrations. For instance, for the modeling of O3, the coefficients of wind speed at quantiles 0.05, 0.25, 0.5, 0.75, and 0.95 were 1.40, 2.15, 2.34, 2.31, and 1.56, respectively. Correlation coefficients of 0.91 and 0.92 and RMSE values of 14.41 and 8.96, which are calculated for the cross-validated models of NO2 and O3, showed an acceptable model performance. Quantile analysis aids in better understanding the behavior of air pollution and how it interacts with the influencing factors.

The organic Rankine cycle (ORC) has recently emerged as a practical approach for generating electricity from low-to-high-temperature waste industrial streams. Several ORC-based waste heat utilization plants are already operational; however, improving plant cost-effectiveness and competitiveness is challenging. The use of thermally efficient and cost-competitive working fluids (WFs) improves the overall efficiency and economics of ORC systems. This study evaluates ORC systems, facilitated by biogas combustion flue gases, using n-butanol, i-butanol, and methylcyclohexane, as WFs technically and economically, from a process system engineering perspective. Furthermore, the performance of the aforementioned WFs is compared with that of toluene, a well-known WF, and it is concluded that i-butanol and n-butanol are the most competitive alternatives in terms of work output, exergy efficiency, thermal efficiency, total annual cost, and annual profit. Moreover, the i-butanol and n-butanol-based ORC systems yielded 24.4 and 23.4% more power, respectively, than the toluene-based ORC system; in addition, they exhibited competitive thermal (18.4 and 18.3%, respectively) and exergy efficiencies (38 and 37.7%, respectively). Moreover, economically, i-butanol and n-butanol showed the potential of generating 48.7 and 46% more profit than that of toluene. Therefore, this study concludes that i-butanol and n-butanol are promising WFs for high-temperature ORC systems, and their technical and economic performance compares with that of toluene. The findings of this study will lead to energy efficient ORC systems for generating power.

Biomethane is regarded as a promising renewable energy source, with great potential to satisfy the growth of energy demands and to reduce greenhouse gas emissions. Liquefaction is a suitable approach for long distances and overseas transportation of biomethane; however, it is energy-intensive due to its cryogenic working condition. The major challenge is to design a high-energy efficiency liquefaction process with simple operation and configuration. A single mixed refrigerant biomethane liquefaction process adopting the cryogenic liquid turbine for small-scale production has been proposed in this study to address this issue. The optimal design corresponding to minimal energy consumption was obtained through the black-hole-based optimization algorithm. The effect of the minimum internal temperature approach (MITA) in the main cryogenic heat exchanger on the biomethane liquefaction process performance was investigated. The study results indicated that the specific energy consumption of modified case 2 with MITA of 2°C was 0.3228 kWh/kg with 21.01% reduction compared to the published base case. When the MITA decreased to 1°C, the specific power of modified case 1 reduced to 0.3162 kWh/kg, which was 24.96% lower than the base case. In terms of exergy analysis, the total exergy destruction of the modified cases 1, 2, and 3 was 31.28%, 22.27%, and 17.51% lower than the base case, respectively. This study’s findings suggested that introducing the cryogenic liquid turbine to the single mixed refrigerant-based biomethane liquefaction process could reduce the specific energy consumption and total exergy destruction significantly. Therefore, this study could provide a viable path for designing and improving the small-scale biomethane liquefaction process.

Cancer progression is linked to abnormal epigenetic alterations such as DNA methylation and histone modifications. Since epigenetic alterations, unlike genetic changes, are heritable and reversible, they have been considered as interesting targets for cancer prevention and therapy by dietary compounds such as luteolin. In this study, epigenetic modulatory behaviour of luteolin was analysed on HeLa cells. Various assays including colony forming and migration assays, followed by biochemical assays of epigenetic enzymes including DNA methyltransferase, histone methyl transferase, histone acetyl transferase, and histone deacetylases assays were performed. Furthermore, global DNA methylation and methylation-specific PCR for examining the methylation status of CpG promoters of various tumour suppressor genes (TSGs) and the expression of these TSGs at transcript and protein level were performed. It was observed that luteolin inhibited migration and colony formation in HeLa cells. It also modulated DNA methylation at promoters of TSGs and the enzymatic activity of DNMT, HDAC, HMT, and HAT and reduced the global DNA methylation. Decrease in methylation resulted in the reactivation of silenced tumour suppressor genes including FHIT, DAPK1, PTEN, CDH1, SOCS1, TIMPS, VHL, TP53, TP73, etc. Hence, luteolin-targeted epigenetic alterations provide a promising approach for cancer prevention and intervention.

The poly deep eutectic solvents (PDESs), a potential substituent to ionic liquids, have emerged as relatively new material and have been successfully applied in catalysis, nanotechnology, and, more importantly, in gas separation. Herein, the PDESs were incorporated for the first time in the CO2 capturing membranes to exploit their inherent advantages in the acid gas capture. The PDESs were synthesized by mixing choline chloride (hydrogen bond acceptor-HBA) and two hydrogen bond donors-HBDs (polyacrylic acid and polyacrylamide) separately in different molar ratios. The physical changes of the resulting homogeneous mixture along with the Fourier Transform Infrared confirmed the successful synthesis of the PDESs. Afterward, these PDESs were impregnated into microporous polyvinylidene fluoride (PVDF) membrane support to fabricate supported liquid membranes (SLMs). The gas performance of the prepared PDES-SLMs was tested under pure and mixed-gas conditions for CO2, CH4, and N2. The PDES-SLMs showed a significantly high CO2/CH4 and CO2/N2 selectivities of the order of 55.5 and 60, respectively. To evaluate their practical implication, the SLMs were investigated systematically under different operating conditions such as choline content, temperature, volume fraction of the CO2 in the feed, and the activation energy required for CO2 capture. The synthesized SLMs showed exceptional results in both permeability and selectivity viewpoint. The remarkable SLMs gas performance can be ascribed to the basicity, molar free volume, and the H-bonding strength of the synthesized PDESs. The green potential, low cost, and the promising gas separation performance make theses PDESs a favorable alternative to the competing PILs in capturing the greenhouse acid gases.

In the present study, we employ fluorescence spectroscopy, dynamic light scattering, and molecular docking methods. Binding of anticancer drug anastrozole with human lysozyme (HL) is studied. Binding of anastrozole to HL is moderate but spontaneous. There is anastrozole persuaded hydrodynamic change in HL, leading to molecular compaction. Binding of anastrozole to HL also decreased in vitro lytic activity of HL. Molecular docking results suggest the electrostatic interactions and van der Waals forces played key role in binding interaction of anastrozole near the catalytic site. Binding interaction of anastrozole to proteins other than major transport proteins in blood can significantly affect pharmacokinetics of this molecule. Hence, rationalizing drug dosage is important. This study also points to unrelated effects that small molecules bring in the body that are considerable and need thorough investigation.

High raw material prices and rivalry from the food industry have hampered the adoption of renewable resource-based goods. It has necessitated the investigation of cost-cutting strategies such as locating low-cost raw material supplies and adopting cleaner manufacturing processes. Exploiting waste streams as substitute resources for the operations is one low-cost option. The present study evaluates the environmental burden of biopolymer (polyhydroxyalkanoate) production from slaughtering residues. The sustainability of the PHA production process will be assessed utilising the Emergy Accounting methodology. The effect of changing energy resources from business as usual (i.e., electricity mix from the grid and heat provision utilising natural gas) to different renewable energy resources is also evaluated. The emergy intensity for PHA production (seJ/g) shows a minor improvement ranging from 1.5% to 2% by changing only the electricity provision resources. This impact reaches up to 17% when electricity and heat provision resources are replaced with biomass resources. Similarly, the emergy intensity for PHA production using electricity EU27 mix, coal, hydropower, wind power, and biomass is about 5% to 7% lower than the emergy intensity of polyethylene high density (PE-HD). In comparison, its value is up to 21% lower for electricity and heat provision from biomass.

Proper treatment and disposal of industrial pollutants of all kinds are a global issue that presents significant techno-economical challenges. The presence of pollutants such as heavy metal ions (HMIs) and organic dyes (ODs) in wastewater is considered a significant problem owing to their carcinogenic and toxic nature. Additionally, industrial gaseous pollutants (GPs) are considered to be harmful to human health and may cause various environmental issues such as global warming, acid rain, smog and air pollution, etc. Conductive polymer-based nanomaterials have gained significant interest in recent years, compared with ceramics and metal-based nanomaterials. The objective of this review is to provide detailed insights into different conductive polymers (CPs) and their nanocomposites that are used as adsorbents for environmental remediation applications. The dominant types of CPs that are being used as adsorbent materials include polyaniline (PANI), polypyrrole (Ppy), and polythiophene (PTh). The various adsorption mechanisms proposed for the removal of ODs, HMIs, and other GPs by the different CPs are presented, together with their maximum adsorption capacities, experimental conditions, adsorption, and kinetic models reported.

Pyrolysis based biorefineries have great potential to convert waste such as plastic and biomass waste into energy and other valuable products, to achieve maximum economic and environmental benefits. In this study, the catalytic pyrolysis of different types of plastics wastes (PS, PE, PP, and PET) as single or mixed in different ratios, in the presence of modified natural zeolite (NZ) catalysts, in a small pilot scale pyrolysis reactor was carried out. The NZ was modified by thermal activation (TA-NZ) at 550°C and acid activation (AA-NZ) with HNO3, to enhance its catalytic properties. The catalytic pyrolysis of PS produced a higher liquid oil (70 and 60%) than PP (40 and 54%) and PE (40 and 42%), using TA-NZ and AA-NZ catalysts, respectively. The gas chromatography-mass spectrometry (GC-MS) analysis of oil showed a mixture of aromatics, aliphatic and other hydrocarbon compounds. The TA-NZ and AA-NZ catalysts showed a different effect on the wt% of catalytic pyrolysis products and liquid oil chemical compositions, with AA-NZ showing higher catalytic activity than TA-NZ. FT-IR results showed clear peaks of aromatic compounds in all liquid oil samples with some peaks of alkanes that further confirmed the GC-MS results. The liquid oil has a high heating value (HHV) range of 41.7–44.2 MJ/kg, close to conventional diesel. Therefore, it has the potential to be used as an alternative source of energy and as transportation fuel after refining/blending with conventional fuels.

Pyrolysis behavior of ionic liquid (IL) pretreated coal and sugarcane bagasse (SCB) blends through thermogravimetric analysis (TGA) was studied. Three blends of coal and SCB having 3:1, 1:1, and 1:3 ratios by weight were treated with 1-ethyl-3-methylimidazolium chloride ([Emim][Cl]) at 150 °C for 3 h. Untreated and IL treated blends were then analyzed under pyrolytic conditions in a TGA at a constant ramp rate of 20 °C/min. Kinetic and thermodynamic parameters were evaluated using ten Coats-Redfern (CR) models to assess reaction mechanism. Results showed that the untreated blends followed a definite pattern and were proportional to the concentration of SCB in the blends. IL treated blends exhibited a higher average rate of degradation and total weight loss, indicating that IL had disrupted the cross-linking structure of coal and lignocellulosic structure of SCB. This will enhance the energy generation potential of biomass through thermochemical conversion processes. The lower activation energy (Ea) was calculated for IL treated blends, revealing facile thermal decomposition after IL treatment. Thermodynamic parameters, enthalpy change (ΔH), Gibbs free energy change (ΔG), and entropy change (ΔS), revealed that the pyrolysis reactions were endothermic. This study would help in designing optimized thermochemical conversion systems for energy generation.

The increasing concentration of carbon dioxide (CO2) in the atmosphere is a primary global environmental concern due to its detrimental impacts on climate change. A significant reduction in CO2 generation together with its capture and storage is an imperative need of the time. CO2 can be captured from power plants and other industries through various methods such as absorption, adsorption, membranes, physical and biological separation techniques. The most widely used systems are solvent based CO2 absorption method. The aim of this study was to analyze the effect of various random and structured packing materials in absorption column on CO2 removing efficiency. Aspen plus was used to develop the CO2 capture model for different packing materials with Monoethanolamine (MEA) solvent in order to optimize the system. It was found that the lowest re-boiler duty of 3,444 kJ/KgCO2 yield the highest rich CO2 loading of 0.475 (mole CO2/mole MEA) by using the BX type of structured packing having the highest surface area. The surface area of the different packing materials were inversely proportional to the temperature profiles along the column. Furthermore, the packing materials with higher surface areas yielded higher CO2 loading profiles and vice versa. The findings of this study and recommendation would help further research on optimization of solvent-based CO2 capturing technologies.

This work highlights how the treatment of ZSM-5 (parent Zeolite Socony Mobil–5, Si/Al = 23) with different surfactant templates and alkaline solution, improved the catalytic performance in the Friedel-Crafts acylation of anisole with a propionic anhydride to obtain p-methoxypropiophenone. The modified microporous to mesoporous zeolite catalysts were characterized using different analytical techniques, including X-ray diffraction (XRD), nitrogen porosimetry, Fourier-transform infrared spectroscopy (FT-IR), temperature-programmed desorption (ammonia-TPD) and field emission scanning electron microscopy (FE-SEM) to analyze the crystallographic structure, surface acidity, surface area, porosity, morphology, and particle size. The results showed that the formed mesoporous zeolite by NaOH solution had smaller mesopores (ca. 3.7 nm) as compared to the mesoporous zeolites obtained by surfactant templates, such as, CTAB (ca. 14.9 nm), TPAOH (ca. 11.1 nm) and mixture of CTAB/TPAOH (ca. 15.2 nm). The catalytic acylation reaction was conducted in a batch glass reactor at various temperatures and the products were analyzed using off-line gas chromatography–mass spectrometry (GC-MS). It was found that the activity of treated ZSM-5 with mixed surfactant templates (CTAB/TPAOH) exhibited enhanced selectivity towards the main product (p-methoxypropiophenone) by a factor 1.7 or higher than unmodified ZSM-5 due to its increased surface area by 1.5 times and enhanced acid sites.

[This corrects the article DOI: 10.1371/journal.pone.0158833.].

Exogenous drugs that are used as antidote against chemotheray, inflammation or viral infection, gets absorbed and interacts reversibly to the major serum transport protein i.e. albumins, upon entering the circulatory system. To have a structural guideline in the rational drug designing and in the synthesis of drugs with greater efficacy, the binding mechanism of an antineoplastic and anti-inflammatory drug Nordihydroguaiaretic acid (NDGA) with human and bovine serum albumins (HSA & BSA) were examined by spectroscopic and computational methods. NDGA binds to site II of HSA with binding constant (Kb) ~105 M-1 and free energy (ΔG) ~ -7.5 kcal.mol-1. It also binds at site II of BSA but with lesser binding affinity (Kb) ~105 M-1 and ΔG ~ -6.5 kcal.mol-1. The negative value of ΔG, ΔH and ΔS for both the albumins at three different temperatures confirmed that the complex formation process between albumins and NDGA is spontaneous and exothermic. Furthermore, hydrogen bonds and hydrophobic interactions are the main forces involved in complex formation of NDGA with both the albumins as evaluated from fluorescence and molecular docking results. Binding of NDGA to both the albumins alter the conformation and causes minor change in the secondary structure of proteins as indicated by the CD spectra.

OBJECTIVE: To analyze the indications of trans-esophageal echocardiography (TEE) in a teaching hospital of Peshawar. METHODOLOGY: Data collected from April 2003 to September 2009. Consecutive male and female adult patients, who presented to Echo section of Hayatabad Medical Complex for TEE, were included in the study. Information gathered included demographic data, indications, findings, clinical applications and complications of the procedure. Data was expressed as frequencies, percentages, means and standard deviations. RESULTS: A total of 175 cases of TEE were included after excluding 23 repeated procedures, over a period of 6 years. 94 (54%) were female. The patients ranged in age from 13 to 82 years with a mean age of 31±18 years. All the TEE were done in adult echo section. The most frequent indication for TEE was for the evaluations of left atrium (LA) and left atrial appendage (LAA) clot 71 (40.5%), followed by evaluation of infective endocarditis (IE) in 35 (20%) and evaluation of congenital heart disease (CHD) in adults in 35 (20%) cases. No major complication and no mortality recorded related to the procedure. CONCLUSION: TEE has been most commonly performed in Hayatabad Medical Complex to evaluate LA/LAA clot followed by IE and CHD without any major complications.

Binding of hippuric acid (HA), a uremic toxin, with human serum albumin (HSA) has been examined by isothermal titration calorimetry (ITC), differential scanning calorimetry (DSC), molecular docking, circular dichroism (CD) and fluorescence spectroscopy to understand the reason that govern its impaired elimination through hemodialysis. ITC results shows that the HA binds with HSA at high (K b ~10(4)) and low affinity (K b ~10(3)) sites whereas spectroscopic results predict binding at a single site (K b~10(3)). The HA form complex with HSA that involves electrostatic, hydrogen and hydrophobic binding forces as illustrated by calculated thermodynamic parameters. Molecular docking and displacement studies collectively revealed that HA bound to both site I and site II; however, relatively strongly to the later. Esterase-like activity of HSA confirms the involvement of Arg410 and Tyr411 of Sudlow site II in binding of HA. CD results show slight conformational changes occurs in the protein upon ligation that may be responsible for the discrepancy in van't Hoff and calorimetric enthalpy change. Furthermore, an increase in T(1)(m) and T(2)(m) is observed from DSC results that indicate increase in stability of HSA upon binding to HA. The combined results provide that HA binds to HSA and thus its elimination is hindered.

Hybrid nanofluids are employed to enhance the antibacterial effect produced by solar radiation. Antimicrobial properties are present in metal nanoparticles (such as silver, copper, or zinc) or metal oxides (such as titanium dioxide or zinc oxide) when exposed to solar radiation. Nanomaterials that have antimicrobial properties are selected from the available literature. A solar sheet with an inclined plane has been chosen and filled with tri‐hybrid nanofluids (THNFs). Hybrid nanofluids including (CuO), Copper oxide, TiO2 (Titanium oxide), and SiO2 (Silicon dioxide), are selected from metal and metal oxide classes including water as a base fluid. The antimicrobial action caused by solar radiation is enhanced by the slip boundaries and variable porous space. The influence of flow and thermal fields on isotherms, velocities, flow lines, and Nusselt numbers are considered. The transformed system of differential equations is solved by the Control Volume Finite Element Method (CVFEM) and RK‐4 technique. The nanoparticulate volume fraction of CuO, TiO2, and SiO2 is largely responsible for the enhancement in the heat transfer rate (HT), as observed. Improved thermal performance is achieved through the flow of THNFs, which in turn acts as an antimicrobial agent. Increasing values of (ϕ=ϕ1+ϕ2+ϕ3,M,Ec,Rd,Q)$(\phi = {\phi }_1 + {\phi }_2 + {\phi }_3,M,Ec,Rd,Q)$ parameters lead to an improvement in the heat transfer rate, which in turn decreases microbial activity. [ABSTRACT FROM AUTHOR]

Diabetes mellitus (DM) represents a problem for the healthcare system worldwide. DM has very serious complications such as blindness, kidney failure, and cardiovascular disease. In addition to the very bad socioeconomic impacts, it influences patients and their families and communities. The global costs of DM and its complications are huge and expected to rise by the year 2030. DM is caused by genetic and environmental risk factors. Genetic testing will aid in early diagnosis and identification of susceptible individuals or populations using ATP-sensitive potassium (KATP) channels present in different tissues such as the pancreas, myocardium, myocytes, and nervous tissues. The channels respond to different concentrations of blood sugar, stimulation by hormones, or ischemic conditions. In pancreatic cells, they regulate the secretion of insulin and glucagon. Mutations in the KCNJ11 gene that encodes the Kir6.2 protein (a major constituent of KATP channels) were reported to be associated with Type 2 DM, neonatal diabetes mellitus (NDM), and maturity-onset diabetes of the young (MODY). Kir6.2 harbors binding sites for ATP and phosphatidylinositol 4,5-diphosphate (PIP2). The ATP inhibits the KATP channel, while the (PIP2) activates it. A Kir6.2 mutation at tyrosine330 (Y330) was demonstrated to reduce ATP inhibition and predisposes to NDM. In this study, we examined the effect of mutations on the Kir6.2 structure using bioinformatics tools and molecular dynamic simulations (SIFT, PolyPhen, SNAP2, PANTHER, PhD&SNP, SNP&Go, I-Mutant, MuPro, MutPred, ConSurf, HOPE, and GROMACS). Our results indicated that M199R, R201H, R206H, and Y330H mutations influence Kir6.2 structure and function and therefore may cause DM. We conclude that MD simulations are useful techniques to predict the effects of mutations on protein structure. In addition, the M199R, R201H, R206H, and Y330H variant in the Kir6.2 protein may be associated with DM. These results require further verification in protein–protein interactions, Kir6.2 function, and case-control studies. [ABSTRACT FROM AUTHOR]