Molecular docking studies, in silico admet screening of selected novel azetidine substituted naphthalene’s targeting protease enzyme against SARS cov-19

Subramanian Gomathy*, Ayyamperumal Selvaraj, Chand Jagdish, Jupudi Srikanth, Antony Shanish

JSS College of Pharmacy, Ooty, Tamil nadu, India

ABSTRACT

The emergence and dissemination of SARS COVID-19 has resulted in a high death rate, necessitating a large-scale search for viable anti-SARS COVID-19 therapeutics. The binding mechanisms of 25 azetidines bearing naphthalene derivatives as Anti-SARS COVID-19 inhibitors, targeting protease enzyme via molecular docking, ADME and Toxicity Prediction (TOPKAT) investigations were investigated in this work, and they were compared to the FDA-approved medicine remdesivir. Compounds 22, 18, 17, 14 had the highest Lib Dock score among the 25 derivatives, with the X-ray crystallographic structure of M pro (PDB ID: 6LU7) revealing important interactions with residues Glu166, Gln192, Ala191, Thr190, Ser144, Cys145. These findings imply that these azetidine derivatives may be useful in the development of more effective anti-SARS COVID-19 agents.

Keywords:

Main protease enzyme, SARS COVID-19, Azetidines, Naphthalenes, In-silicoscreening