Amentoflavone(AMF)is a natural active substance extracted from Chinese herbal medicine Selaginella tamariscina,and has good anti-inflammatory,antitumor,hypoglycemic and neuroprotective pharmacological effects.This pap...Amentoflavone(AMF)is a natural active substance extracted from Chinese herbal medicine Selaginella tamariscina,and has good anti-inflammatory,antitumor,hypoglycemic and neuroprotective pharmacological effects.This paper reviews the pharmacological action and mechanism of AMF,in order to lay a theoretical foundation for in-depth research and drug development of AMF.展开更多
Edible fruits of Garcinia xanthochymus were traditionally used to treat diarrhoea and dysentery.Our previous work showed that some components of G.xanthochymus fruits induced apoptosis in colon cancer cells.In this st...Edible fruits of Garcinia xanthochymus were traditionally used to treat diarrhoea and dysentery.Our previous work showed that some components of G.xanthochymus fruits induced apoptosis in colon cancer cells.In this study,the aril(edible pulp of the fruit)and seed of G.xanthochymus fruits were further investigated for their展开更多
Objective:To explore natural compounds as potential inhibitors against main protease(Mpro)of SARS-CoV-2.Methods:In the current study,systematic molecular docking analysis was conducted using AutoDock 4.2 to determine ...Objective:To explore natural compounds as potential inhibitors against main protease(Mpro)of SARS-CoV-2.Methods:In the current study,systematic molecular docking analysis was conducted using AutoDock 4.2 to determine the binding affinities and interactions between natural compounds and Mpro.Selected natural compounds were further validated using a combination of molecular dynamic(MD)simulations and molecular mechanic Poisson-Boltzmann surface area(MM/PBSA)free energy c alculation s.Results:Out of twenty natural compounds,four natural metabolites namely,amentoflavone,guggulsterone,puerarin,and piperine were found to have strong interaction with Mpro of SARS-CoV-2 based on docking analysis.During MD simulations,all four natural compounds bound to Mpro at 50 ns and MM/G/P/BSA free energy calculations showed that all four shortlisted ligands had stable and favorable energies with strong binding to Mpro protein.Conclusions:Guggulsterone is a potential inhibitor of COVID-19 main protease Mpro.Further in vitro and pre-clinical studies are needed.展开更多
基金Central Government Supports Local College Reform and Development Fund Talent Training Projects(2020GSP16)Heilongjiang Provincial Key Research and Development Plan Guidance Project(GZ20220039).
文摘Amentoflavone(AMF)is a natural active substance extracted from Chinese herbal medicine Selaginella tamariscina,and has good anti-inflammatory,antitumor,hypoglycemic and neuroprotective pharmacological effects.This paper reviews the pharmacological action and mechanism of AMF,in order to lay a theoretical foundation for in-depth research and drug development of AMF.
文摘Edible fruits of Garcinia xanthochymus were traditionally used to treat diarrhoea and dysentery.Our previous work showed that some components of G.xanthochymus fruits induced apoptosis in colon cancer cells.In this study,the aril(edible pulp of the fruit)and seed of G.xanthochymus fruits were further investigated for their
文摘Objective:To explore natural compounds as potential inhibitors against main protease(Mpro)of SARS-CoV-2.Methods:In the current study,systematic molecular docking analysis was conducted using AutoDock 4.2 to determine the binding affinities and interactions between natural compounds and Mpro.Selected natural compounds were further validated using a combination of molecular dynamic(MD)simulations and molecular mechanic Poisson-Boltzmann surface area(MM/PBSA)free energy c alculation s.Results:Out of twenty natural compounds,four natural metabolites namely,amentoflavone,guggulsterone,puerarin,and piperine were found to have strong interaction with Mpro of SARS-CoV-2 based on docking analysis.During MD simulations,all four natural compounds bound to Mpro at 50 ns and MM/G/P/BSA free energy calculations showed that all four shortlisted ligands had stable and favorable energies with strong binding to Mpro protein.Conclusions:Guggulsterone is a potential inhibitor of COVID-19 main protease Mpro.Further in vitro and pre-clinical studies are needed.
