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Structural and Functional Annotation of Hypothetical Protein of Fusobacterium nucleatum Strain MJR7757B: An in Silico Approach

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Computational Molecular Bioscience 2024年第1期14卷 17-33页

作者： Md. Isrfil Hossen fouzia mostafa Nusrat Jahan Jannatul Ferdaus Amgad Albahi Sayed Mashequl Bari College of Food Science and Technology Huazhong Agricultural University Wuhan China Department of Crop Science and Technology Rajshahi University Rajshahi Bangladesh Abdul Malek Ukil Medical College Noakhali Bangladesh Department of Medicine IBN Sina Medical College Dhaka Bangladesh National Food Research Centre Khartoum Sudan Department of Aquatic Animal Health Management Sher-e-Bangla Agricultural University Dhaka Bangladesh

Fusobacterium nucleatum is an anaerobic, commensal, gram-negative oral bacterium that is carcinogenic and causes a wide range of human diseases. The present study focused on the analysis of the hypothetical protein, HMPREF3221_01179, derived from F. nucleatum strain MJR7757B, employing various computational methods to anticipate both its structure and functional characteristics. NCBI conserved domain analysis, NCBI BLASTp and MEGA Phylogenetic tree study characterize the target protein as an outer membrane efflux protein (ToIC family) which facilitate the bacterial transmembrane transport. With a molecular weight of 52120.02 Da, an isoelectric point (pI) of 8.33, and an instability index of 29.47, the protein is anticipated to exhibit good solubility in the extracellular space and crucial stability for pharmaceutical applications. The protein’s structure meets quality standards during the construction and refinement of its 3D model. The efflux inhibitor Arginine beta-naphthylamide exhibits a significant binding affinity (-7.1 kcal/mol) to the binding site of the target protein. The in-silico analysis improves the understanding of the protein and facilitates future investigations into therapeutic medication.

关键词： Fusobacterium nucleatum In Silico Bacteria Hypothetical Protein Molecular Docking

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