Structure-based virtual screening suggests inhibitors of 3-Chymotrypsin-Like Protease of SARS-CoV-2 from Vernonia amygdalina and Occinum gratissimum
Gideon Ampoma Gyebi, Abdo A. Elfiky, Oludare M. Ogunyemi, Ibrahim M. Ibrahim, Adegbenro P. Adegunloye, Joseph O. Adebayo, Charles O. Olaiya, Joshua Ocheje, Modupe M. Fabusiwa
Topics & Concepts
Virtual screeningDocking (animal)ChemistryOxyanion holeStereochemistryActive siteAutoDockConformational isomerismCoronavirusBinding siteIn silicoMolecular dynamicsEnzymeCombinatorial chemistryPharmacophoreBiochemistryCoronavirus disease 2019 (COVID-19)Organic chemistryComputational chemistryMedicineMoleculeInfectious disease (medical specialty)NursingPathologyGeneDiseaseComputational Drug Discovery MethodsNatural Antidiabetic Agents StudiesDiverse Scientific Research Studies