Natural inhibitors of SARS-CoV-2 main protease: structure based pharmacophore modeling, molecular docking and molecular dynamic simulation studies
Mohammad Halimi, Parvindokht Bararpour
Topics & Concepts
PharmacophoreChemistryLipinski's rule of fiveIn silicoMolecular dynamicsDocking (animal)Active siteProteaseStereochemistryLigand (biochemistry)ADMEComputational chemistryEnzymeBiochemistryReceptorIn vitroNursingMedicineGeneComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchSynthesis and biological activity