Discovery of anti-methicillin-resistant Staphylococcus aureus inhibitors by targeting thymidylate kinase (TMPK) via multi-step virtual screening, molecular simulations, and free energy calculations

Discovery of anti-methicillin-resistant Staphylococcus aureus inhibitors by targeting thymidylate kinase (TMPK) via multi-step virtual screening, molecular simulations, and free energy calculations

Background: Antibiotic resistance, mainly caused by methicillin-resistant Staphylococcus aureus (MRSA), is a globally growing concern and a significant health issue in regard to infectious diseases. This issue will require a novel and comprehensive strategy to overcome the resistance to MRSA. Method...

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Bibliographic Details
Main Authors: Talal Alshammari, Abdulrahman Alshammari, Metab Alharbi, Abdullah F. Alasmari, Abdullah S. Alhamed, Norah A. Albekairi, Alanoud Talal Aljasham, Amal F. Alshammary
Format: Article
Language:English
Published: Elsevier 2025-10-01
Series:Journal of Infection and Public Health
Subjects:
Antibiotic resistance
CADD
MRSA
Virtual screening
Simulation
Online Access:http://www.sciencedirect.com/science/article/pii/S1876034125002333
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