Molecular Docking, Dynamics Simulations, ADMET, and DFT Calculations: Combined In Silico Approach to Screen Natural Inhibitors of 3CL and PL Proteases of SARS-CoV-2

Molecular Docking, Dynamics Simulations, ADMET, and DFT Calculations: Combined In Silico Approach to Screen Natural Inhibitors of 3CL and PL Proteases of SARS-CoV-2

Considering natural compounds for the antiviral effect is another opportunity for exploring novel drug candidates for severe acute respiratory syndrome coronavirus 2. The selected natural compounds were interacted using a molecular docking approach. The 3D structures of the main protease and papain-...

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Bibliographic Details
Main Authors:	Sugumar Mohanasundaram, Porkodi Karthikeyan, Venkatesan Sampath, M. Anbazhagan, Sundramurthy Venkatesa Prabhu, Jamal M. Khaled, Muthu Thiruvengadam
Format:	Article
Language:	English
Published:	Wiley 2024-01-01
Series:	Cellular Microbiology
Online Access:	http://dx.doi.org/10.1155/2024/6647757
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