Integrated HR-LCMS profiling and computational validation of putatively identified antibacterial flavonoids from pistacia chinensis subsp. integerrima (J.L. Stewart) Rech f. galls.

The global antibiotic resistance crisis necessitates exploring Pistacia chinensis subsp. integerrima (J.L. Stewart ex Brandis) 'Shringi'. While traditionally used for infections, specific mechanisms of its unexplored novel flavonoids against bacterial targets remain undefined. This study aimed to putatively identify novel flavonoids via HR-LCMS profiling and evaluate their antibacterial potency by targeting Glucosamine 6-phosphate synthase through molecular docking, MD simulation, and ADME prediction. High confidence flavonoid analogues were screened in-silico against GlcN-6-P synthase enzyme, and the biological efficacy of the hydroalcoholic gall extract was validated using MIC assays. Stability was assessed via Molecular dynamic simulation, while ADME was used to assess the drug-likeness and biological validity. Results identified NP-015468 emerged as the lead, showing high binding affinity (-8.74 Kcal/mol) and dynamic stability (RMSD ≤ 1.2 Å). This integrated study validates P. integerrima as a source of specific GlcN-6-P synthase inhibitors, identifying NP-015468 as a potent, stable scaffold for antibiotic development.