Mechanism-based Targeting of Lactate Dehydrogenase Tetramerization Process through Natural Derived Compounds: A Survey of Molecular Docking, Molecular Dynamics, and QSAR Analysis
Farmani, S., Dehghanbanadaki, N.,Balooei, M. (equal-contributing author), Mehralitabar, H., Sabaghian, H., & Naderi-Manesh, H.
Computers in Biology and Medicine, 197, 111000 (2025)
Screened approximately 5,000 naturally derived compounds against four LDH tetramerization interfaces, evaluating top candidates through molecular docking, 100-ns molecular dynamics simulations, and downstream structural and dynamics analysis, and identifying candidate modulators of the tetramerization interfaces.