SARS-CoV-2(360) COVID-19(325) molecular docking(212) molecular dynamics(198) molecular(193) drug(162) inhibitor(155) protease(135) Molecular dynamics simulation(131) docking(128) Compound(127) coronavirus(127) binding(126) Interaction(123) MD simulation(103) Treatment(96) Protein(96) Virtual screening(93) approach(91) caused(90) binding affinity(86) Drug repurposing(85) Analysis(85) enzyme(82) stability(82) identify(78) virus(77) inhibit(76) pandemic(74) effective(74)