In-silico screening of Indian medicinal plants active constituents database revealed Gmelanone and Litseferine as potential 3CLpro antagonists targeting SARS-CoV-2
Syed Hussain Basha, Sasi priya SVS, Inamul Hasan Madar, Syed Heena Kousar, N. Jayanna, Ghazala Sultan · Zenodo (CERN European Organization for Nuclear Research) · 2021
A novel corona virus, Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused about 100 million infections and is responsible for more than 2 million deaths worldwide. The new disease caused by this SARS-CoV-2 is named Coronavirus Disease 2019 (COVID-19) by World Health Organization (WHO). There is no specific drug approved to combat the COVID-19 to date. In the current study, an In-silico screening of Indian natural compounds database approach was deployed to find potential inhibitors of SARS-CoV-2 targeting 3-chymotrypsin like protein (3CLpro). The protease 3CLpro is a potential drug target due to its critically important role in processing the polyproteins that are involved in viral replication. The Indian natural compounds library Indian Medicinal Plants, Phytochemistry And Therapeutics (IMPPAT) database, containing over 9500 manually curated compounds, were filtered and 1158 compounds were screened against the 3CLpro target protein. A combination of virtual screening, molecular docking and molecular dynamic simulations were employed for this screening purpose. Out of the 1158 compounds screened, Gmelanone and Litseferine are the two compounds which have shown to be having best binding capabilities along with preferable absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. Both Gmelanone and Litseferine have shown significant interactions with active site residues of 3CLpro target protein. Our present finding are deemed further in-vitro and in-vivo studies towards developing novel anti-SARS-CoV-2 drugs based on the structure and properties of the compounds identified in this study.