Reckoning γ-Glutamyl-S-allylcysteine as a potential main protease (m^pro) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation

Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2 or COVID-19), outbreak was first reported in December 2019 the Wuhan, China. COVID-19 managed to spread worldwide and so far more than 9.1 million cases 4.7 lakh death has been globally. Children, pregnant women, elderly population, immunocompromised patients, patients with conditions like asthma, diabetes, etc. are highly vulnerable COVID infection. Currently, there is no treatment available for Traditional medicinal plants have provided bioactive molecules past that efficiently used during cancer, malaria, microbial infections, immune-compromised states, AYUSH India recommended use of Curcuma longa, Allium sativum, Ocimum tenuiflorum, Withania somnifera immune-boosting SARS-CoV-2 In present study, we investigated potential 63-major these against main protease (Mpro) through docking studies compared results known inhibitor 11a. Our proposed cuscohygrine, γ-Glutamyl-S-allylcysteine, anahygrine, S-allylcystein as potent inhibitors Mpro identified using molecular simulation dynamics. Interestingly, from A. W. somnifera, which their antimicrobial immunomodulatory potential. None earlier antiviral molecules. predict very strong four-molecules Mpro, especially γ-glutamyl-S-allylcysteine, all four form hydrogen bonding Glu166 a crucial residue formation biologically active dimeric Mpro. Therefore, strongly recommend further research on biomolecules SARS-CoV-2.