Journal of Biomolecular Structure and Dynamics · 2020 · 248 citations · 38 references
PharmacyMedicinal ChemistryPharmacologyDrug DiscoveryMolecular VirologyStructure-activity RelationshipsAntiviral PharmacologyComputational Drug DiscoveryLigand BindingMolecular DockingProtein-ligand DockingStructure-based RepurposingBiomolecular Binding AffinityDocking-based Drug DesignMolecular Docking AnalysisMolecular Docking Software DevelopmentMolecular Simulation AlgorithmsMolecular Simulation AnalysisProtein-ligand Complex ModelingSars-cov-2 Infection
testing of stiblenoids, especially resveratrol against the COVID-19. [Formula: see text] Communicated by Ramaswamy H. SarmaHighlightsStilbenoid analogs could be potential disruptors of SARS-CoV-2 spike protein and human ACE2 receptor complex.In particular, resveratrol revealed highly stable conformation to the viral protein: ACE2 receptor complex.The strong interaction of resveratrol is affirmed by molecular dynamic simulation studies and better net free energies.
38
VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations