Inhibition Potencies of Phytochemicals Derived from Sesame Against SARS-CoV-2 Main Protease: A Molecular Docking and Simulation Study

• Published in: Frontiers in chemistry 2021-10, Vol.9
• Main Authors: Kumar, Anuj, Mishra, Dwijesh Chandra, Angadi, Ulavappa Basavanneppa, Yadav, Rashmi, Rai, Anil, Kumar, Dinesh
• Format: Article
• Language: English
• Subjects: Chemistry; COVID-19; main protease; molecular docking; molecular dynamics simulations; natural compounds; sesame
• ISSN: 2296-2646; 2296-2646
• DOI: 10.3389/fchem.2021.744376

The ongoing COVID-19 pandemic, caused by SARS-CoV-2, has now spread across the nations with high mortality rates and multifaceted impact on human life. The proper treatment methods to overcome this contagious disease are still limited. The main protease enzyme (M pro , also called 3CL pro ) is essential for viral replication and has been considered as one of the potent drug targets for treating COVID-19. In this study, virtual screening was performed to find out the molecular interactions between 36 natural compounds derived from sesame and the M pro of COVID-19. Four natural metabolites, namely, sesamin, sesaminol, sesamolin, and sesamolinol have been ranked as the top interacting molecules to M pro based on the affinity of molecular docking. Moreover, stability of these four sesame-specific natural compounds has also been evaluated using molecular dynamics (MD) simulations for 200 nanoseconds. The molecular dynamics simulations and free energy calculations revealed that these compounds have stable and favorable energies, causing strong binding with M pro . These screened natural metabolites also meet the essential conditions for drug likeness such as absorption, distribution, metabolism, and excretion (ADME) properties as well as Lipinski’s rule of five. Our finding suggests that these screened natural compounds may be evolved as promising therapeutics against COVID-19.