Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis

Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis

Abstract The COVID-19 pandemic caused by SARS-CoV-2 continues to pose a major challenge to global health. Targeting the main protease of the virus (Mpro), which is essential for viral replication and transcription, offers a promising approach for therapeutic intervention. In this study, advanced com...

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Main Authors: Ganesh Sharma, Neeraj Kumar, Chandra Shekhar Sharma, Taha Alqahtani, Yewulsew Kebede Tiruneh, Sharifa Sultana, Gabriel Vinícius Rolim Silva, Gabriela de Lima Menezes, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira
Format: Article
Language:English
Published: Nature Portfolio 2025-01-01
Series:Scientific Reports
Subjects:
COVID-19
Mpro
Molecular Docking
SARS-CoV-2
3CLpro
Molecular dynamics, ADMET
Online Access:https://doi.org/10.1038/s41598-025-86016-9
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https://doi.org/10.1038/s41598-025-86016-9

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