Inhibition of Neisseria gonorrhoeae's growth and virulence factors after treatment with Helichrysum populifolium extracts and compounds

The dataset provided consists of in vitro and in silico analyses aimed at evaluating the anti-virulence activity of Helichrysum populifolium extracts and their associated compounds against Neisseria gonorrhoeae. The in vitro component includes inhibitory assessments of N. gonorrhoeae growth (MIC), twitching motility, biofilm formation, and efflux pump activity following treatment with H. populifolium extracts and compounds. Efflux pump inhibition was examined through both qualitative and quantitative assays. To further support the in vitro findings, in silico approaches were employed to investigate how the active compounds interact with the MtrCDE efflux pump, a key multidrug resistance protein in N. gonorrhoeae. Molecular docking and molecular dynamics simulations were performed to assess how these compounds fit into and stabilize within the multidrug-binding pockets of the efflux pump complex. This in-silico component enhances our understanding of the potential of H. populifolium compounds to interrupt efflux activity at the molecular level. The in silico dataset docking score tables, RMSD/RMSF plots, binding free energy table and plot, and drug-likeness evaluations provide a comprehensive foundation for the proposed use of these natural compounds as alternative anti-virulence therapies.