Identification of a potential SARS-CoV2 inhibitor via molecular dynamics simulations and amino acid decomposition analysis
Nima Razzaghi-Asl, Ahmad Ebadi, Sara Shahabipour, Danial Gholamin
Abstract
hit.Quantum chemical calculations confirmed MD results and proved pivotal role of a conserved residue (Glu166) in making permanent hydrogen bond (98% of MD simulations time) with ZINC_252512772.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Molecular dynamicsIn silicoChemistryDocking (animal)StereochemistryBinding siteProteaseHydrogen bondComputational chemistryAmino acid residueActive siteCombinatorial chemistryMoleculeEnzymePeptide sequenceBiochemistryOrganic chemistryMedicineNursingGeneComputational Drug Discovery MethodsProtein Structure and DynamicsSARS-CoV-2 and COVID-19 Research