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

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Title Inhibition Potencies of Phytochemicals Derived Budhlakoti from Sesame Against SARS-CoV-2 Main Protease: A Molecular Docking and Simulation Study
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Creator Kumar Anuj
Mishra Dwijesh
Angadi Ulavappa
Yadav Rashmi
Rai Anil
Kumar Dinesh
 
Subject COVID-19
main protease
sesame
natural compounds
molecular docking
molecular dynamics simulations
therapeutics
 
Description Not Available
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 (Mpro, also called 3CLpro) 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 Mpro of COVID-19. Four natural metabolites, namely, sesamin, sesaminol, sesamolin, and sesamolinol have been ranked as the top interacting molecules to Mpro 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 Mpro. 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.
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Date 2022-04-19T06:44:41Z
2022-04-19T06:44:41Z
2021-10-08
 
Type Research Paper
 
Identifier Kumar Anuj, Mishra Dwijesh Chandra, Angadi Ulavappa Basavanneppa, Yadav Rashmi, Rai Anil, Kumar Dinesh (2021). Inhibition Potencies of Phytochemicals Derived from Sesame Against SARS-CoV-2 Main Protease: A Molecular Docking and Simulation Study, Frontiers in Chemistry, 9, http://doi/ 10.3389/fchem.2021.744376
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http://krishi.icar.gov.in/jspui/handle/123456789/71622
 
Language English
 
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Publisher Not Available