Journal of Biomolecular Structure and Dynamics · 2020 · 121 citations · 33 references
Life SciencesMolecular BiologyPharmacologyDrug DesignDrug DiscoveryVirologyAntiviral PharmacologyMedicinal PlantsMolecular DockingProtein-ligand DockingVirus-host InteractionsAntiviral Structure-activity RelationshipsBinding Free EnergyMolecular Docking AnalysisProtein TargetsProtein-ligand Binding Free EnergySars-cov-2 Antiviral ResistanceSars-cov-2 InfectionViral Replication Inhibitors
= -89.42 kcal/mol) as the most promising inhibitor. During MD studies, the molecule optimizes its conformation for better fitting with the receptor active site justifying the high binding affinity. Based on proven therapeutic, that is, immunomodulatory, antioxidant and anti-inflammatory roles and plausible potential against n-CoV-2 proteins, Indian ginseng could be one of the alternatives as an antiviral agent in the treatment of COVID 19. Communicated by Ramaswamy H. Sarma.
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A smooth particle mesh Ewald method
Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.9K citations
Structure, Function, and Antigenicity of the SARS-CoV-2 Spike Glycoprotein
Alexandra C. Walls, Young‐Jun Park, M. Alejandra Tortorici et al. · Cell · 2020 · 9.1K citations · Full text