Initial study on sars-cov-2 main protease inhibition mechanism of some potential drugs using molecular docking simulation

Abstract

The infection by the new coronavirus SARS-CoV-2 (called as COVID-19 disease) is a worldwide emergency, however, there is no antiviral treatment or vaccine to date. 3C like protease (3CLpro) is the main protease of SARS-CoV-2 that involved in the process of translation of the polypeptide from the genomic RNA to protein components, which are required for virus replication. The crystal structure of this protease has been rapidly resolved and made publicly in the Protein Data Bank recently. Many efforts have been conducted by scientists including the use of several commercial medicines that are known for treatment of HIV and anti- malarial/antibiotic such as arbidol, chloroquine, hydroxychloroquine, azithromycin, darunavir, remdesivir and lopinavir/ritonavir. These drugs exhibited significant efficacy in clinical, however, the understanding at atomic level of how these compounds prevent SARS-CoV-2 protease is still lacking. Therefore, in this context docking protocol w?as employed to rapidly estimate the binding affinity and binding pose of six drugs on the main protease of SARS-CoV-2 virus. The obtained results might help to shed light on the interaction mechanism of these compounds toward the protein, and thus suggesting an efficient approach to drug discovery and treatments.