Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease
Sơn Tùng Ngô, Ngoc Quynh Anh Pham, Ly Le, Duc-Hung Pham, Van V. Vu
Abstract
, the most reliable SARS-CoV-2 Mpro inhibitor recently reported. The binding free energy largely arises from van der Waals interaction. We also found that Glu166 forms H-bonds to all of the inhibitors. Replacing Glu166 by an alanine residue leads to ∼2.0 kcal/mol decreases in the affinity of darunavir to SARS-CoV-2 Mpro. Our results could contribute to the development of potential drugs inhibiting SARS-CoV-2.
Topics & Concepts
DarunavirProteaseDocking (animal)ChemistryContext (archaeology)Free energy perturbationCombinatorial chemistrySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)StereochemistryMolecular dynamicsCoronavirus disease 2019 (COVID-19)Computational biologyVirologyHuman immunodeficiency virus (HIV)BiochemistryEnzymeComputational chemistryBiologyInfectious disease (medical specialty)MedicineDiseaseViral loadAntiretroviral therapyPaleontologyPathologyNursingComputational Drug Discovery MethodsProtein Structure and DynamicsSynthesis and biological activity