Employing advanced computational drug discovery techniques to identify novel inhibitors against ML2640c protein: a potential therapeutic approach for combatting leprosy

Leprosy, caused by Mycobacterium leprae, remains a significant global health challenge, necessitating innovative approaches to therapeutic intervention. This study employs advanced computational drug discovery techniques to identify potential inhibitors against the ML2640c protein, a key factor in the bacterium's ability to infect and persist within host cells. Utilizing a comprehensive methodology, including virtual screening, re-docking, molecular dynamics simulations, and free energy calculations, we screened a library of compounds for their interaction with ML2640c. Four compounds (24349836, 26616083, 26648979, and 26651264) demonstrated promising inhibitory potential, each exhibiting unique binding energies and interaction patterns that suggest a strong likelihood of disrupting the protein function. The study highlights the efficacy of computational methods in identifying potential therapeutic candidates, presenting compound 26616083 as a notably potent inhibitor due to its excellent binding affinity and stability. Our findings offer a foundation for future experimental validation and optimization, marking a significant step forward in the development of new treatments for leprosy. This research not only advances the fight against leprosy but also showcases the broader applicability of computational drug discovery in tackling infectious diseases.