Computational and Experimental Study of Metal-Organic Frameworks (MOFs) as Antimicrobial Agents against <i>Neisseria gonorrhoeae</i>.

ABSTRACT: The emergence of drug-resistant superbugs poses a critical global health threat, necessitating innovative treatment strategies. Neisseria gonorrhoeae (Ng) causes a sexually transmitted disease called gonorrhea, and the bacterium has shown alarming resistance to conventional antibiotics, underscoring the urgent need for novel therapeutic approaches. In the current study, we interfaced computational biology and materials science to investigate the interactions between in-house synthesized metal-organic frameworks (MOFs) and the penicillin-binding protein 2 (PBP2) of Ng, a key target for β-lactam antibiotics. Using molecular docking and interaction analyses, we identified three promising MOFs, namely, Fe-BDC-258445, Cu-BDC-687690, and Ni-BDC-638866, with optimum binding scores and stab

SUBMITTER: Kant R 

PROVIDER: S-EPMC11986912 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature