Evaluating the Binding Potential and Stability of Drug-like Compounds with the Monkeypox Virus VP39 Protein Using Molecular Dynamics Simulations and Free Energy Analysis

Evaluating the Binding Potential and Stability of Drug-like Compounds with the Monkeypox Virus VP39 Protein Using Molecular Dynamics Simulations and Free Energy Analysis

<b>Background/Objectives:</b> Monkeypox is a re-emerging viral disease with features of infectiously transmitted zoonoses. It is now considered a public health priority because of its rising incidence and transmission from person to person. Monkeypox virus (MPXV) VP39 protein is identifi...

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Main Authors: Ahmed M. Hassan, Hattan S. Gattan, Arwa A. Faizo, Mohammed H. Alruhaili, Azzah S. Alharbi, Leena H. Bajrai, Ibrahim A. AL-Zahrani, Vivek Dhar Dwivedi, Esam I. Azhar
Format: Article
Language:English
Published: MDPI AG 2024-11-01
Series:Pharmaceuticals
Subjects:
monkeypox
VP39 protein
computational drug discovery
molecular dynamics simulations
antiviral agents
Online Access:https://www.mdpi.com/1424-8247/17/12/1617
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