In silico evaluation of potential penicillin-binding protein 2 (PBP2) inhibitors from Borassus flabellifer haustorium against cephalosporin-resistant Neisseria gonorrhoeae

Background

The emergence of cephalosporin-resistant Neisseria gonorrhoeae strains, encoding altered Penicillin-Binding Protein 2 (PBP2), has become a major global public health concern. The increasing prevalence of antimicrobial resistance necessitates the development of novel antimicrobial agents. In the present study, phytocompounds derived from the haustorium of Borassus flabellifer L. were investigated as potential inhibitors of PBP2 using an integrated in silico approach. Methodology: Phytochemical profiling of the methanol, ethyl acetate and hexane extracts of white spongy palmyra haustorium was performed using GC-MS and the identified compounds were subsequently evaluated for molecular docking, ADMET analysis and molecular dynamics simulation.