Free energy perturbation (FEP) methods have been employed to identify natural compounds targeting Mycobacterium tuberculosis thymidylate kinase (TMPK). TMPK plays a crucial role in the bacterial DNA synthesis process, making it an important target in the development of anti-tuberculosis therapies. By leveraging FEP techniques, researchers can evaluate the binding affinities of potential inhibitors with a high degree of accuracy. This approach allows for the screening of numerous natural compounds to determine their effectiveness in inhibiting TMPK activity. Consequently, this study provides valuable insights into the potential of natural compounds as a foundation for developing new treatments against tuberculosis, addressing a significant global health challenge.
