Repositioning therapeutics for COVID-19: virtual screening of the potent synthetic and natural compounds as SARS-CoV-2 3CLpro inhibitors

The widespread transmission of SARS-CoV-2 has sparked alarm worldwide. Attaining the best drugs to treat COVID-19 at shortest possible time is one most critical issues in this urgent situation. Molecular docking investigation therapeutic potential marketed a fast and cost-effective approach provide solution problem. recent research efforts have led resolving 3CLpro structure as key protease lifecycle coronavirus, which could facilitate silico evaluation drug candidates. Herein, similarity between SARS-CoV-2-3CL main other SARS-CoV receptors was evaluated via multiple sequence alignment phylogenetic tree. reported considered target identify inhibitors for treating using molecular based virtual screening protocol. Accordingly, database 50 synthetic compounds with various pharmacological usage such antiviral, anti-inflammatory, anti-human immunodeficiency viruses, antimalarial, antibacterial, anticancer, antioxidant including approved those undergoing clinical trials, 40 natural particularly employed traditional Iranian medicine constructed. output analysis showed that shares 96% SARS-CoV. Also, results indicated licofelone acyl glucuronide an anti-inflammatory delta-bilirubin agent well kappa-carrageenan conformer, beta-D-galactopyranosyl calycosin 7-O-glucoside minimal side-effects, according vitro studies, are good candidates block enzymatic activity 3CLpro. Moreover, compound 1 highest negative binding energy chemical due its favorable interactions can be identified representative candidate COVID-19.