Mpro Inhibition: A comparative In silico Therapeutics from Native Indian Plant Species

ABSTRACT

One of the biggest healthcare threats of this century is COVID – 19, undoubtedly. It has caused millions of deaths and raised alerts in the healthcare domain. This study focuses on the importance of 10 native Indian plant species and the phytochemicals obtained from them as a potential inhibitor to the Main protease enzyme of SARS CoV-2. About 26 phytochemicals were shortlisted for the same from the selected plants. Molecular docking was used to analyze the binding affinity of the phytochemicals in the active pocket of the Main protease enzyme to assess their effectiveness. The docking scores resulted in the selection of four compounds being more favorable than the native inhibitor N3, namely Quercetin, Withaferin A, Sominone, and Nimbin, with their binding energies being-8.42,-9.21,-9.95,-8.88 kcal/mol respectively. Furthermore, these four were further analyzed for their bioavailability scores. The studies showed that Sominone, Withaferin A are more potent inhibitors to Mpro of the SARS CoV-2 in all four. Thus further in Vitro studies can be done accordingly for the same. © 2022 by the authors.