Open AccessA Preliminary In-silico Analysis and Molecular Docking of Active Compounds in Coriandrum sativum as Potential Drug Targets Against SARS-COV-2 Infection
Author(s) -
T. Arvind Prabhu,
N.M Hariharan,
K.E Premalatha,
P.L. Sujatha,
H. Kalifathulla
Publication year - 2022
Publication title -
journal of applied life sciences international
Language(s) - English
Resource type - Journals
ISSN - 2394-1103
DOI - 10.9734/jalsi/2022/v25i230284
Subject(s) - coriandrum , phytochemical , protease , sativum , docking (animal) , protein data bank (rcsb pdb) , in silico , antiviral drug , coronavirus , virology , drug , biology , pharmacology , virus , chemistry , enzyme , biochemistry , covid-19 , medicine , infectious disease (medical specialty) , veterinary medicine , botany , disease , pathology , gene
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.