Phytochemicals from ginger with anti-viral property as a COVID-19, Mpro inhibitor – An In-Silico study

The prompt and globally widespread of a novel Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has created an immediate need to invent new and novel management in the treatment of COVID-19. Thus, this study aims to study the phytochemicals found in ginger that may exhibit anti-viral properties against COVID-19 main protease (Mpro). Here we have screened the compounds having anti-viral properties from ginger deposited in the IMPATT database, screened with ADMET (SWISS-ADME) properties, followed by the molecular docking using the Autodock-Pyrx tool with main protease of SARs-COV-2. The optimum dock complex was studied in MD simulation using Desmond for the dynamic behavior over a period of 100 ns. From the 96 compounds identified in the IMPATT database, followed by ADMET and molecular docking-based screening the compound CID_5282110, Cinnamyl acetate was finally evaluated for the dynamic simulation and reported with optimum outcome. This compound could be further considered for in-vivo and in-vitro-based studies.