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

Autor:	Saputri D; Graduate School of Mathematics and Applied Sciences, Universitas Syiah Kuala, Banda Aceh, Indonesia., Mubarak Z; Department of Microbiology, Faculty of Dentistry, Universitas Syiah Kuala, Banda Aceh, Indonesia., Mudatsir M; Department of Microbiology, Faculty of Medicines, Universitas Syiah Kuala, Banda Aceh, Indonesia., Setyawati I; Department of Biochemistry, Faculty of Mathematics and Natural Science, Bogor Agricultural University, West Java, Indonesia., Setiawan AG; Department of Biochemistry, Faculty of Mathematics and Natural Science, Bogor Agricultural University, West Java, Indonesia., Abrar M; Department of Microbiology, Faculty of Veterinary Medicine, Universitas Syiah Kuala, Banda Aceh, Indonesia.
Jazyk:	angličtina
Zdroj:	Journal of advanced pharmaceutical technology & research [J Adv Pharm Technol Res] 2023 Jul-Sep; Vol. 14 (3), pp. 196-201. Date of Electronic Publication: 2023 Jul 28.
DOI:	10.4103/JAPTR.JAPTR_129_23
Abstrakt:	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. Competing Interests: There are no conflicts of interest. (Copyright: © 2023 Journal of Advanced Pharmaceutical Technology & Research.)
Databáze:	MEDLINE
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