Computational Evaluation of Natural Compounds for Antibacterial and Anti‐Adhesion Effect on Drug‐Resistant Helicobacter pylori: Molecular Docking and Dynamic Simulations
Computational analysis demonstrates naringin's potential as an anti-adhesion agent against drug-resistant Helicobacter pylori, suggesting new therapeutic options.
Key Points
Naringin emerged as a leading compound, effectively engaging multiple target proteins linked to drug resistance, adhesion, and survival.
The study showed an impressive XP GScore with key proteins like urease and chorismate synthase, indicating strong binding potential.
Molecular docking and dynamic simulations revealed that naringin-protein complexes remained stable over a 100 ns timeframe.
While naringin poses some toxicity risks, it shows promise as an alternative therapy against drug-resistant Helicobacter pylori infections.