COVID-19: docking-based virtual screening and molecular dynamics study to identify potential SARS-CoV-2 spike protein inhibitors from plant-based phenolic compounds

A novel coronavirus, known as severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), enters into the host cells through an interaction between its surface spike protein (S-protein) and angiotensin-converting enzyme receptors, leading to disease 2019 (COVID-19). Using effective S-protein inhibitors may reduce virulence of virus. Molecular docking was performed evaluate binding affinity 97 phenolic compounds (phenolics) with SARS-CoV-2 receptor-binding domain (RBD). dynamics (MD) simulation carried out assess stability interactions top-ranked RBD. Pharmacokinetics toxicity were also studied. Furthermore, essential residues involved in ligand binding, based on degree each amino acid ligand-amino (LAI) network for S-protein, identified. MD simulations utilizing AutoDock Discovery Studio Client version, respectively. The LAI analyzed using Cytoscape software. studied bioinformatics webservers. It estimated that nine phenolics can bind at nanomolar scale a considerable energy (∆G Keywords: COVID-19; drug; molecular docking; dynamics; SARS-CoV-2; protein.