Prediction of Sars-Cov-2 Main Protease Potential Inhibitors from Libyan Arbutus Pavarii Pampan Compounds: A Molecular Docking Study

Abstract

The present study examined some natural active compounds contained in the Libyan Arbutus pavarii Pampan. shrub that might be used as natural inhibitors of SARS-CoV-2, the responsible causative agent of coronavirus disease 2019 (COVID-19). A molecular docking method was employed to find out the capability of the selected molecules to interact with the virus main protease. Seven flavonoids from twenty-seven compounds belonging to different classes showed a remarkable ability to bind to the main protease of the novel coronavirus. The descending order of compounds with the highest binding affinity was as follows: Saponarin, Rutin, Delphinidin3-rutinoside, Neodiosmin, Kampferol-3-O-ß-D-rutinoside, Isoquercetin, and Hyperoside. The outcomes have provided a clear insight into the structure-activity relationship of Mpro targeting agents and may assist the future design of new drug candidates for the disease.