{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T04:50:23Z","timestamp":1791521423831,"version":"4.3.4"},"reference-count":80,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T00:00:00Z","timestamp":1791504000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004728","name":"VIT University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004728","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Pharmacol."],"abstract":"<jats:sec>\n                    <jats:title>Background<\/jats:title>\n                    <jats:p>\n                      The emergence of cephalosporin-resistant\n                      <jats:italic>Neisseria gonorrhoeae<\/jats:italic>\n                      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\n                      <jats:italic>Borassus flabellifer<\/jats:italic>\n                      L. were investigated as potential inhibitors of PBP2 using an integrated\n                      <jats:italic>in silico<\/jats:italic>\n                      approach.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methodology<\/jats:title>\n                    <jats:p>Phytochemical profiling of the methanol, ethyl acetate and hexane extracts of white spongy palmyra haustorium was performed using GC\u2013MS and the identified compounds were subsequently evaluated for molecular docking, ADMET analysis and molecular dynamics simulation.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>A total of 69 compounds were identified and subjected to molecular docking against the transpeptidase domain of PBP2. The docking analysis revealed predicted binding affinities, ranging from \u22124.5 to \u22129.7\u00a0kcal\/mol. The top ten compounds were subsequently evaluated for their ADMET and drug-likeness properties. Among these, 5-(4-nitrophenyl)-1,3,4-oxadiazol-2(5H)-one and 1,2,4-triazol-3-amine, 5-(1,3,5-trimethyl-4-pyrazolyl)amino, demonstrated comparatively favourable pharmacokinetic properties and balanced predicted ADMET profile. Furthermore, the stability of the complexes was assessed for a time period of 100\u00a0ns using molecular dynamics simulation. RMSD, RMSF, Rg, SASA, and hydrogen bonds were examined to evaluate protein-ligand interactions throughout the time frame. Principal component analysis and free energy landscape studies further supported ligand-induced stabilization of the PBP2 structure. MM-PBSA revealed favourable interaction energies of \u221219.11 \u00b1 2.29\u00a0kJ\/mol and \u221211.16 \u00b1 2.34\u00a0kJ\/mol for the two selected compounds, respectively. Among them, 5-(4-nitrophenyl)-1,3,4-oxadiazol-2(5H)-one demonstrated comparatively greater binding stability and thermodynamic favourability.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusion<\/jats:title>\n                    <jats:p>These findings suggest that 5-(4-nitrophenyl)-1,3,4-oxadiazol-2(5H)-one could serve as a promising lead molecule for the development of new therapeutics against drug-resistant gonococcal infections and necessitate further experimental validation.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.3389\/fphar.2026.1918221","type":"journal-article","created":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T04:25:44Z","timestamp":1791519944000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["In silico evaluation of potential penicillin-binding protein 2 (PBP2) inhibitors from Borassus flabellifer haustorium against cephalosporin-resistant Neisseria gonorrhoeae"],"prefix":"10.3389","volume":"17","author":[{"given":"Udhaya","family":"Rajasekaran","sequence":"first","affiliation":[{"name":"Department of Integrative Biology, School of Bio Sciences and Technology, Vellore Institute of Technology","place":["Vellore, Tamil Nadu, India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"T. 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