Objective:To identify alpha-glucosidase inhibitors from Ficus benghalensis and analyze gene set enrichment of regulated protein molecules.Methods:The phytoconstituents of Ficu.s benghalen.sis were queried for inhibito...Objective:To identify alpha-glucosidase inhibitors from Ficus benghalensis and analyze gene set enrichment of regulated protein molecules.Methods:The phytoconstituents of Ficu.s benghalen.sis were queried for inhibitors of alphaglucosidase,also identified as aldose reductase inhibitors.Druglikeness score,absorption,distribution,metabolism,excretion and toxicity profile,biological spectrum,and gene expression were predicated for each compound.Docking study was performed to predict the binding affinity with alpha-glucosidase and aldose reductase and compared with clinically proven molecules.Kyoto Encyclopedia of Genes and Genomes pathway analysis was performed for the regulated genes to identify the modulated pathways.Results:Apigenin,3,4’,5,7-tetrahydroxy-3’-methoxyflavone,and kaempferol were identified as inhibitors of alpha-glucosidase and aldose reductase.Kaempferol was predicted to possess the highest binding affinity with both targets.The p53 signaling pathway was predicted to modulate the majority of protein molecules in diabetes mellitus.All the alpha-glucosidase inhibitors were also predicted as membrane integrity agonist and anti-mutagenic compounds.Conclusions:The current study indicates alpha-glucosidase inhibitors from Ficus benghale,nsis can act as aldose reductase inhibitors after absorption from the intestinal tract.Furthermore,these phytoconstituents are involved in the regulation of numerous protein molecules and pathways.Hence,the anti-diabetic efficacies of these compounds are due to their action on multiple protein molecules and synergistic effects which should be confirmed by future investigations.展开更多
Anthraquinone derivatives are identified for their immune-boosting,anti-inflammatory,and anti-viral efficacy.Hence,the pre-sent study aimed to investigate the reported anthraquinone derivatives as immune booster molec...Anthraquinone derivatives are identified for their immune-boosting,anti-inflammatory,and anti-viral efficacy.Hence,the pre-sent study aimed to investigate the reported anthraquinone derivatives as immune booster molecules in COVID-19 infection and evaluate their binding affinity with three reported targets of novel coronavirus i.e.3C-like protease,papain-like protease,and spike protein.The reported anthraquinone derivatives were retrieved from an open-source database and filtered based on a positive druglikeness score.Compounds with positive druglikeness scores were predicted for their targets using DIGEP-Pred and the interaction among modulated proteins was evaluated using STRING.Further,the associated pathways were recorded concerning the Kyoto Encyclopedia of Genes and Genomes pathway database.Finally,the docking was performed using autodock4 to identify the binding efficacy of anthraquinone derivatives with 3C-like protease,papain-like protease,and spike protein.After docking the pose of ligand scoring minimum binding energy was chosen to visualize the ligand-protein interaction.Among 101 bioactives,36 scored positive druglikeness score and regulated multiple pathways concerned with immune modulation and(non-)infectious diseases.Similarly,docking study revealed torososide B to possess the highest binding affinity with papain-like protease and 3C-like protease and 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6′-O-acetyl)-β-d-xylopyranosyl-(1→2)-β-d-glucopyranoside with spike protein.展开更多
文摘Objective:To identify alpha-glucosidase inhibitors from Ficus benghalensis and analyze gene set enrichment of regulated protein molecules.Methods:The phytoconstituents of Ficu.s benghalen.sis were queried for inhibitors of alphaglucosidase,also identified as aldose reductase inhibitors.Druglikeness score,absorption,distribution,metabolism,excretion and toxicity profile,biological spectrum,and gene expression were predicated for each compound.Docking study was performed to predict the binding affinity with alpha-glucosidase and aldose reductase and compared with clinically proven molecules.Kyoto Encyclopedia of Genes and Genomes pathway analysis was performed for the regulated genes to identify the modulated pathways.Results:Apigenin,3,4’,5,7-tetrahydroxy-3’-methoxyflavone,and kaempferol were identified as inhibitors of alpha-glucosidase and aldose reductase.Kaempferol was predicted to possess the highest binding affinity with both targets.The p53 signaling pathway was predicted to modulate the majority of protein molecules in diabetes mellitus.All the alpha-glucosidase inhibitors were also predicted as membrane integrity agonist and anti-mutagenic compounds.Conclusions:The current study indicates alpha-glucosidase inhibitors from Ficus benghale,nsis can act as aldose reductase inhibitors after absorption from the intestinal tract.Furthermore,these phytoconstituents are involved in the regulation of numerous protein molecules and pathways.Hence,the anti-diabetic efficacies of these compounds are due to their action on multiple protein molecules and synergistic effects which should be confirmed by future investigations.
文摘Anthraquinone derivatives are identified for their immune-boosting,anti-inflammatory,and anti-viral efficacy.Hence,the pre-sent study aimed to investigate the reported anthraquinone derivatives as immune booster molecules in COVID-19 infection and evaluate their binding affinity with three reported targets of novel coronavirus i.e.3C-like protease,papain-like protease,and spike protein.The reported anthraquinone derivatives were retrieved from an open-source database and filtered based on a positive druglikeness score.Compounds with positive druglikeness scores were predicted for their targets using DIGEP-Pred and the interaction among modulated proteins was evaluated using STRING.Further,the associated pathways were recorded concerning the Kyoto Encyclopedia of Genes and Genomes pathway database.Finally,the docking was performed using autodock4 to identify the binding efficacy of anthraquinone derivatives with 3C-like protease,papain-like protease,and spike protein.After docking the pose of ligand scoring minimum binding energy was chosen to visualize the ligand-protein interaction.Among 101 bioactives,36 scored positive druglikeness score and regulated multiple pathways concerned with immune modulation and(non-)infectious diseases.Similarly,docking study revealed torososide B to possess the highest binding affinity with papain-like protease and 3C-like protease and 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6′-O-acetyl)-β-d-xylopyranosyl-(1→2)-β-d-glucopyranoside with spike protein.
