molecular docking Molecular Docking Simulation 69 chemistry 66 human 59 Article 57 Humans 49 metabolism 39 controlled study 38 unclassified drug 37 nonhuman 31 SARS-CoV-2 30 IC50 27 structure activity relation 27 binding affinity 24 Structure-Activity Relationship 23 molecular dynamics 23 COVID-19 21 binding site 19 drug effect 19 computer model 18 protein binding 17 Molecular Dynamics Simulation 16 genetics 16 Animals 15 Severe acute respiratory syndrome coronavirus 2 15 animal 15 chemical structure 15 in vitro study 15 molecular model 15 drug synthesis 14