Repurposing FDA-Approved Agents to Develop a Prototype <i>Helicobacter pylori</i> Shikimate Kinase (HPSK) Inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculations, MD Simulations, and DFT Analysis

Repurposing FDA-Approved Agents to Develop a Prototype <i>Helicobacter pylori</i> Shikimate Kinase (HPSK) Inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculations, MD Simulations, and DFT Analysis

<b>Background/Objectives:</b> <i>Helicobacter pylori</i> infects approximately half of the global population, causing chronic gastritis, peptic ulcers, and gastric cancer, a leading cause of cancer mortality. While current therapies face challenges from rising antibiotic resi...

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Main Authors: Abdulaziz H. Al Khzem, Tagyedeen H. Shoaib, Rua M. Mukhtar, Mansour S. Alturki, Mohamed S. Gomaa, Dania Hussein, Nada Tawfeeq, Mohsina Bano, Mohammad Sarafroz, Raghad Alzahrani, Hanin Alghamdi, Thankhoe A. Rants’o
Format: Article
Language:English
Published: MDPI AG 2025-01-01
Series:Pharmaceuticals
Subjects:
<i>Helicobacter pylori</i>
shikimate kinase
repurposing
computational studies
molecular simulations
DFT analysis
Online Access:https://www.mdpi.com/1424-8247/18/2/174
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