Identification of Anthocyanin Protein Targets in Neisseria gonorrhoeae through Virtual Molecular Docking and Protein Network Analysis

Abstract BACKGROUND: Anthocyanins are naturally occurring compounds recognized for their antioxidant properties and potential therapeutic effects. While previous studies have documented their antibacterial activity, their impact on Neisseria gonorrhoeae has not been explored. This study aims to identify the primary protein targets of anthocyanins in N. gonorrhoeae and assess the implications of these interactions within the broader protein network. MATERIALS AND METHODS: We employed molecular docking studies to evaluate the binding affinities of various anthocyanins to key N. gonorrhoeae proteins involved in metabolism, protein degradation, and DNA/RNA modification. In addition, we analyzed protein-protein interactions and gene co-occurrence patterns to elucidate the functional significance of the identified protein targets. RESULTS: Our findings indicate that anthocyanins exhibit high binding affinities for bamE, a protein crucial for maintaining structural integrity and facilitating protein assembly. Network analysis further demonstrates bamE’s integration into a complex protein network, revealing conserved functional relationships across bacterial species. Notably, while direct co-expression of bamE with other proteins was not observed in N. gonorrhoeae , similar patterns in related bacteria suggest conserved regulatory mechanisms. CONCLUSION: The results of this study underscore the potential of anthocyanins to modulate bacterial protein interactions, particularly with bamE, thereby opening avenues for therapeutic interventions against bacterial infections. Further research is essential to fully elucidate these interactions and their implications for bacterial physiology and treatment strategies.