Virtual screening, molecular docking, and molecular dynamics simulation reveal new insights into RNA polymerase inhibition for anti-tuberculosis drug discovery

Virtual screening, molecular docking, and molecular dynamics simulation reveal new insights into RNA polymerase inhibition for anti-tuberculosis drug discovery

Purpose This study aims to identify potential RNA polymerase (RNAP) inhibitors using a comprehensive computational approach, addressing the challenges in drug discovery related to stability, affinity, and accurate binding predictions.Patients and methods The research workflow involved virtual screen...

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Bibliographic Details
Main Authors: Taufik Muhammad Fakih, Farendina Suarantika, Aulia Fikri Hidayat, Dwi Syah Fitra Ramadhan, Muchtaridi Muchtaridi
Format: Article
Language:English
Published: Taylor & Francis Group 2025-12-01
Series:Artificial Cells, Nanomedicine, and Biotechnology
Subjects:
RNA polymerase inhibitors
molecular docking
molecular dynamics simulation
MM-PBSA
virtual screening
computational drug discovery
Online Access:https://www.tandfonline.com/doi/10.1080/21691401.2025.2531748
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