Structure-Based Virtual Screening of Small Molecules Targeting Key Proteins of Neisseria gonorrhoeae
Abstract
Objectives: To identify potential small molecule inhibitors against key resistance-associated proteins of Neisseria gonorrhoeae using a molecular docking-based virtual screening approach, addressing the urgent need for novel therapeutics in light of rising drug resistance.
Materials and Methods A computational study employing virtual screening of phytochemicals and standard antibiotics against selected N. gonorrhoeae proteins using SwissDock and CB-Dock, followed by interaction analysis through Discovery Studio Visualizer.
Interventions. Docking of 30 structurally diverse phytochemicals and four standard antibiotics against four essential proteins of N. gonorrhoeae: Penicillin-binding Protein 2 (PBP2; PDB ID: 3equ), Hypothetical Protein with bound ppGpp (PDB ID: 5vog), Adhesin Complex Protein (PDB ID: 6gq4)
Main Outcome Measures: Evaluation of binding affinities, docking scores, and molecular interaction patterns to determine the most promising small molecule inhibitors.
Results: Several phytochemicals exhibited strong binding affinities and favorable interactions with the target proteins, in some cases outperforming standard antibiotics. Detailed interaction profiles revealed key residues involved in ligand binding and supported the potential of selected compounds as inhibitors.
Conclusion: The in silico findings highlight promising phytochemical candidates for further experimental validation. These results contribute to the development of novel therapeutic strategies to combat extensively drug-resistant N. gonorrhoeae strains and support the role of natural compounds in antimicrobial drug discovery.
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