Probing antibacterial drugs for Fusobacterium nucleatum subsp. nucleatum ATCC 25586 targeting UDP‑N‑acetylglucosamine 1‑carboxyltransferase

Abstract

Fusobacterium nucleatum is a Gram‑negative anaerobic bacteria that is commonly found in oral cavities and is associated with connective tissue destruction in periodontitis. UDP‑N‑acetylglucosamine 1‑carboxyltransferase with enzyme commission number 2.5.1.7 is a transferases enzyme that plays a role in bacterial pathogenesis. Inhibiting binding sites of UDP‑N‑acetylglucosamine 1‑carboxyltransferase is needed to find potential antibiotic candidates for periodontitis treatment. Hence, the research aimed to present potential UDP‑N‑acetylglucosamine 1‑carboxyltransferase inhibiting compounds through molecular docking simulation by in silico analysis. DrugBank database was used to obtain the antibacterial candidates, which were further screened computationally using the AutoDock Vina program on Google Colab Pro. The top nine compounds yielded binding affinity ranging from −12.1 to -12.8 kcal/mol, with conivaptan as one of the three compounds having the highest binding affinity. Molecular dynamic study revealed that the ligand–protein complex for conivaptan had root‑mean‑square deviation values of 0.05–1.1 nm, indicating likeliness for stable interaction. Our findings suggest that conivaptan is the potent UDP‑N‑acetylglucosamine 1‑carboxyltransferase inhibitor, hence its efficacy against periodontitis‑causing bacteria.