In silico inhibition potential of artemisinin derivatives against SARS-CoV-2 main protease

Abstract

The outbreak of COVID-19 caused by the SARS-CoV-2 virus has recently affected millions worldwide. The natural compounds obtained from medicinal plants have been proven to be the source of many treatments throughout history. Efforts to combat Sars-CoV-2 generally focused on repositioning drugs or finding treatments with natural compounds and have been rapidly ongoing. Main protease (Mpro) is a vital protein of SARS-CoV-2 and an important target of drug research. The present study evaluated seven artemisinin derivatives: artemisinin, artemether, arteether, artesunate, dihydroartemisinic acid, dihydroartemisinin and artemisinic acid. For this purpose, the molecular docking study was carried out to investigate the potency of artemisinin derivatives against the SARS-CoV-2 Mpro. As a result, artesunate, dihydroartemisinic acid and dihydroartemisinin had promising results in Mpro inhibition with the binding energies between-8.42 and-9.35 kcal/mol.