Virtual Screening of neisserial heparin binding antigen to elucidate the promising candidates against Neisseria meningitidis infection
Keywords:
Neisseria meningitidis, neisserial heparin-binding antigen, bioactive compounds, virtual screeningAbstract
Background: Neisseria meningitidis, or meningococcus, is a bacterial pathogen causing severe infections, notably bacterial meningitis. Antibiotics, such as ceftriaxone and cefotaxime, play a crucial role in treating meningococcal infections. However, antibiotic resistance varies globally. This study aimed to investigate the potential therapeutic strategies against N. meningitidis by identifying bioactive compounds from marine sponges targeting neisserial heparin-binding antigen (NHBA) using virtual screening.
Methods: The NHBA receptor complex (PDB ID: 5O1R) and ligands, including marine sponge-derived compounds, were obtained. Protein preparation involved removing ligands and water molecules. Molecular docking used PyRx, converting structures to .pdbqt format. Protein-ligand interactions were analyzed, and binding energies were evaluated. Enrichment analysis was performed using ShinyGO 0.77 for biological processes (BPs), molecular functions (MFs), and KEGG signaling pathways.
Results: Virtual screening identified alisiaquinone C as a potential inhibitor with favorable binding affinity to NHBA. 2D and 3D visualizations illustrated dynamic interactions, and ShinyGO analysis revealed associated pathways.
Conclusion: This study contributed to developing anti-meningococcal agents by exploring marine sponge-derived compounds targeting NHBA. Alisiaquinone C emerged as a noteworthy candidate with high binding affinity to the NHBA receptor. The integration of computational tools and enrichment analysis provides insights into potential therapeutic pathways, emphasizing the relevance of natural products in drug discovery. The potential alisiaquinone C warrants further investigation for infectious disease therapeutics.
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