SARS-CoV-2 binding site chemistry 7 molecular docking molecular dynamics Antiviral Agents 6 Article 6 Humans 6 Molecular Docking Simulation 6 Molecular Dynamics Simulation 6 Severe acute respiratory syndrome coronavirus 2 6 antivirus agent 6 human 6 nonhuman 6 COVID-19 5 binding affinity 5 controlled study 5 Binding Sites 4 antiviral activity 4 computer model 4 drug effect 4 metabolism 4 unclassified drug 4 ACE2 protein, human 3 Angiotensin-Converting Enzyme 2 3 Spike Glycoprotein, Coronavirus 3 coronavirus spike glycoprotein 3 drug structure 3 drug therapy 3 enzyme active site 3