Bioinformatics approaches to investigate the phytochemicals of Centella asiatica against the main protease of SARS-CoV-2

Abstract

The recent pandemic caused by the novel coronavirus SARS-CoV-2 has impacted global health by increasing mortality and unexpected infection rate. Extensive clinical research is undergoing to repurposing the old drug against this virus. So, this is an emerging need to develop therapy against the virus. Plant-derived natural products have proven to be potent therapeutics for several infections and diseases. Centella asiatica, is a native plant of the Indian subcontinent, has been vastly using as folk medicine against diseases including infectious diseases. So, using bioinformatics approach we identified and checked the phytochemicals of the plant as inhibitors against the main protease (Mpro), the key regulatory enzyme of the SARS-CoV-2 lifecycle. Computer-aided drug designing methods were performed to reveal the best nine drug-like phytochemicals those theoretically have the higher binding affinity of inhibiting Mpro. This outcome may direct to the development of potent therapeutics against the SARS-CoV-2 and demands experimental validation.