Computational methods have significantly transformed biomedical research,offering a comprehensive exploration of disease mechanisms and molecular protein functions.This article reviews a spectrum of computational tools...Computational methods have significantly transformed biomedical research,offering a comprehensive exploration of disease mechanisms and molecular protein functions.This article reviews a spectrum of computational tools and network analysis databases that play a crucial role in identifying potential interactions and signaling networks contributing to the onset of disease states.The utilization of protein/gene interaction and genetic variation databases,coupled with pathway analysis can facilitate the identification of potential drug targets.By bridging the gap between molecular-level information and disease understanding,this review contributes insights into the impactful utilization of computational methods,paving the way for targeted interventions and therapeutic advancements in biomedical research.展开更多
Objective:To evaluate the antioxidant potential and pancreatic lipase inhibitory action of optimized hydroethanolic extracts of Solanum nigrum.Methods:Optimized extraction for maximum recovery of metabolites was perfo...Objective:To evaluate the antioxidant potential and pancreatic lipase inhibitory action of optimized hydroethanolic extracts of Solanum nigrum.Methods:Optimized extraction for maximum recovery of metabolites was performed using a combination of freeze-drying and ultrasonication followed by determination of antioxidant and antiobesity properties.The ultra-high performance liquid chromatography equipped with mass spectrometry was used to analyze metabolite profiling of Solanum nigrum.Computational studies were performed using molecular docking and electrostatic potential analysis for individual compounds.The hypolipidemic potential of the most potent extract was assessed in the obese mice fed on fat rich diet.Results:The 80%hydroethanolic extract exhibited the highest extract yield,total phenolic contents,total flavonoid contents along with the strongest 2,2-diphenyl-1-picrylhydrazyl scavenging activity,total antioxidant power,and pancreatic lipase inhibitory properties.The 80%hydroethanolic extract not only regulated the lipid profile of obese mice but also restricted the weight gain in the liver,kidney,and heart.The 80%hydroethanolic extract also reduced alanine transaminase and aspartate transaminase concentrations in serum.The effects of plant extract at 300 mg/kg body weight were quite comparable with the standard drug orlistat.Conclusions:Solanum nigrum is proved as an excellent and potent source of secondary metabolites that might be responsible for obesity mitigation.展开更多
Machine learning is a powerful tool that can provide a way to revolutionize the material science.Its use for the designing and screening of materials for polymer solar cells is also increasing.Search of efficient poly...Machine learning is a powerful tool that can provide a way to revolutionize the material science.Its use for the designing and screening of materials for polymer solar cells is also increasing.Search of efficient polymeric materials for solar cells is really difficult task.Researchers have synthesized and fabricated so many materials.Sorting the results and get feedback for further research requires an innovative approach.In this minireview,we provides brief introduction of machine learning.The importance of machine learning is also mentioned,and the application of machine learning for polymeric material design is discussed.The key challenges that are hindering the wide spread use of machine are discussed.Suggestions are also given to improve the use of data science.The predictions using machine learning maybe not highly accurate but it definitely better than no prediction at all.展开更多
Silver nanoparticles with average diameter of 10 ± 3 nm were synthesized within the sieves of poly（N-isopropylacrylamide-2-hydroxyethylmethacrylate-acrylic acid）（p（NIPAAm-HEMA-AAc））polymer microgels. Free r...Silver nanoparticles with average diameter of 10 ± 3 nm were synthesized within the sieves of poly（N-isopropylacrylamide-2-hydroxyethylmethacrylate-acrylic acid）（p（NIPAAm-HEMA-AAc））polymer microgels. Free radial emulsion polymerization was employed for synthesis of p（NIPAAm-HEMA-AAc） polymer microgels. Silver nanoparticles were introduced within the microgels sphere by in situ reduction method. Microgels and hybrid microgels were characterized by Fourier transform infrared spectroscopy, ultra violet-visible spectroscopy,transmission electron microscopy and dynamic light scattering measurements. Catalytic activity of Ag-p（NIPAAm-HEMA-AAc） hybrid microgels was studied using catalytic reduction of 4-nitrophenol（4-NP） as a model reaction in aqueous media. The influence of sodium borohydride（Na BH4） concentration, catalyst dose and 4-NP concentration on catalytic reduction of 4-NP was investigated. A linear relationship was found between catalyst dose and apparent rate constant（kapp）. The mechanism of catalysis by hybrid microgels was explored for further development in this area. The deep analysis of catalytic process reveals that the unique combination of NIPAAm, HEMA and AAc does not only stabilize silver nanoparticles in polymer network but it also enhances the mass transport of hydrophilic substrate like 4-NP from outside to inside the polymer network.展开更多
The title compound exists as yellow （1Y） and red （1R） crystals, but both gave red solutions. The intermolecular interactions between the CN parts of the crystals in IY are very weak. By the mechanical crushing as ...The title compound exists as yellow （1Y） and red （1R） crystals, but both gave red solutions. The intermolecular interactions between the CN parts of the crystals in IY are very weak. By the mechanical crushing as well as in solution 1Y again becomes red due to the absence of intermolecular interactions. We explain this color behavior by crystallochromism and solvation chromism.展开更多
基金This work was supported by EU funding within the NextGenerationEU-MUR PNRR Extended Partnership Initiative on Emerging Infectious Diseases(Project No.PE00000007,INF-ACT)。
文摘Computational methods have significantly transformed biomedical research,offering a comprehensive exploration of disease mechanisms and molecular protein functions.This article reviews a spectrum of computational tools and network analysis databases that play a crucial role in identifying potential interactions and signaling networks contributing to the onset of disease states.The utilization of protein/gene interaction and genetic variation databases,coupled with pathway analysis can facilitate the identification of potential drug targets.By bridging the gap between molecular-level information and disease understanding,this review contributes insights into the impactful utilization of computational methods,paving the way for targeted interventions and therapeutic advancements in biomedical research.
文摘Objective:To evaluate the antioxidant potential and pancreatic lipase inhibitory action of optimized hydroethanolic extracts of Solanum nigrum.Methods:Optimized extraction for maximum recovery of metabolites was performed using a combination of freeze-drying and ultrasonication followed by determination of antioxidant and antiobesity properties.The ultra-high performance liquid chromatography equipped with mass spectrometry was used to analyze metabolite profiling of Solanum nigrum.Computational studies were performed using molecular docking and electrostatic potential analysis for individual compounds.The hypolipidemic potential of the most potent extract was assessed in the obese mice fed on fat rich diet.Results:The 80%hydroethanolic extract exhibited the highest extract yield,total phenolic contents,total flavonoid contents along with the strongest 2,2-diphenyl-1-picrylhydrazyl scavenging activity,total antioxidant power,and pancreatic lipase inhibitory properties.The 80%hydroethanolic extract not only regulated the lipid profile of obese mice but also restricted the weight gain in the liver,kidney,and heart.The 80%hydroethanolic extract also reduced alanine transaminase and aspartate transaminase concentrations in serum.The effects of plant extract at 300 mg/kg body weight were quite comparable with the standard drug orlistat.Conclusions:Solanum nigrum is proved as an excellent and potent source of secondary metabolites that might be responsible for obesity mitigation.
基金This work was financially supported by the National Natural Science Foundation of China(Nos.21971014,21672023 and 21950410533)Jin-Liang Wang was supported by BIT Teli Young Fellow Recruitment Program.The authors thank the Analysis&Testing Center,Beijing Institute of Technology,for the characterization.A.Irfan express appreciation to the Deanship of Scientific Research at King Khalid University Saudi Arabia through a research groups program under grant number RGP1/36/43.
文摘Machine learning is a powerful tool that can provide a way to revolutionize the material science.Its use for the designing and screening of materials for polymer solar cells is also increasing.Search of efficient polymeric materials for solar cells is really difficult task.Researchers have synthesized and fabricated so many materials.Sorting the results and get feedback for further research requires an innovative approach.In this minireview,we provides brief introduction of machine learning.The importance of machine learning is also mentioned,and the application of machine learning for polymeric material design is discussed.The key challenges that are hindering the wide spread use of machine are discussed.Suggestions are also given to improve the use of data science.The predictions using machine learning maybe not highly accurate but it definitely better than no prediction at all.
基金financial support for research from Higher Education Commission Pakistan under National Research Program for Universities(NRPU)(No.20-3995/WRPU/R&D/HEC/14/1212)Research Centre for Advanced Materials Science - King Khalid University, Saudi Arabia for support
文摘Silver nanoparticles with average diameter of 10 ± 3 nm were synthesized within the sieves of poly（N-isopropylacrylamide-2-hydroxyethylmethacrylate-acrylic acid）（p（NIPAAm-HEMA-AAc））polymer microgels. Free radial emulsion polymerization was employed for synthesis of p（NIPAAm-HEMA-AAc） polymer microgels. Silver nanoparticles were introduced within the microgels sphere by in situ reduction method. Microgels and hybrid microgels were characterized by Fourier transform infrared spectroscopy, ultra violet-visible spectroscopy,transmission electron microscopy and dynamic light scattering measurements. Catalytic activity of Ag-p（NIPAAm-HEMA-AAc） hybrid microgels was studied using catalytic reduction of 4-nitrophenol（4-NP） as a model reaction in aqueous media. The influence of sodium borohydride（Na BH4） concentration, catalyst dose and 4-NP concentration on catalytic reduction of 4-NP was investigated. A linear relationship was found between catalyst dose and apparent rate constant（kapp）. The mechanism of catalysis by hybrid microgels was explored for further development in this area. The deep analysis of catalytic process reveals that the unique combination of NIPAAm, HEMA and AAc does not only stabilize silver nanoparticles in polymer network but it also enhances the mass transport of hydrophilic substrate like 4-NP from outside to inside the polymer network.
基金support and facilities to carry out the research work provided by King Khalid University are greatly acknowledged
文摘The title compound exists as yellow （1Y） and red （1R） crystals, but both gave red solutions. The intermolecular interactions between the CN parts of the crystals in IY are very weak. By the mechanical crushing as well as in solution 1Y again becomes red due to the absence of intermolecular interactions. We explain this color behavior by crystallochromism and solvation chromism.
