Computer-aided identification of Neisseria gonorrhea’s Bacteriophage-Q-beta inhibitors from selected Anti-gonorrheal plants

The emergence of multidrug-resistant Neisseria gonorrhoeae has intensified the need for innovative therapeutic strategies. One promising but underexplored target is the Hfq protein, a key regulator in bacteriophage Qβ replication and bacterial stress response. In this study, we employed a computer-aided drug discovery approach to screen phytochemicals from traditionally used anti-gonorrheal plants for their potential to inhibit Hfq. Molecular docking and molecular dynamics simulations identified carpaine , oleanolic acid , and rosarin as lead compounds with strong binding affinities and stable interactions within the Hfq active site. These plant-derived compounds demonstrated favorable binding energies, suggesting their potential to disrupt Hfq-mediated pathways critical for bacterial survival and pathogenesis. Our findings provide valuable insights into the therapeutic potential of natural products as novel anti-gonorrheal agents targeting the Hfq protein, laying the groundwork for further experimental validation and drug development.