A Preliminary In-silico Analysis and Molecular Docking of Active Compounds in Coriandrum sativum as Potential Drug Targets Against SARS-COV-2 Infection
T. Arvind Prabhu *
Sree Sastha Institute of Engineering and Technology, Chennai-600 123, India.
N.M Hariharan
Sree Sastha Institute of Engineering and Technology, Chennai-600 123, India.
K.E Premalatha
Sree Sastha Institute of Engineering and Technology, Chennai-600 123, India.
P. L. Sujatha
College of Food and Dairy Technology, Koduvalli, Chennai – 600 052, India.
H. Kalifathulla
Tamil Nadu Sports and Physical Education University, Chennai-600 127, India.
*Author to whom correspondence should be addressed.
Abstract
A novel strain of coronavirus, namely, SARS-CoV-2 has already taken the lives of more than 2 million people worldwide, causing several socio-economic and political disturbances, affecting our daily life. There are no definite therapies available and research is still being conducted to identify and develop an effective antiviral drug leads against SARS-CoV-2. Therefore, there is an immediate need to identify and develop new or repurposed antiviral (anti-coronavirus) drug leads. The virus requires the main protease (Pdb ID:6WTT), a multifunctional protein involved in the processing and replication of the viral RNAs. This paper aims to screen potential phytochemical compounds of Coriandrum sativum against the viral main protease. In order to identify a novel potent inhibitor, we have performed docking studies on the SARS-CoV-2 main protease with the phytochemical compounds of Coriandrum sativum. Among studied compounds, Cosomosiin, Erucic acid, Rosemarinic, and Pimentel appear to be potential inhibitors of the SARS-CoV-2 main protease. When docked against the crystal structure of the main protease, these four compounds revealed Libdock scores of 141.40, 133.89, 143.89, and 148.60 respectively. However, all these identified phytochemical compounds need to be further validated by molecular dynamics and invitro lab experiments for clinical use only after appropriate trials.
Keywords: Coriandrum sativum, SARS-CoV-2 main protease, molecular dynamic simulation, molecular docking, libdock score