GC–MS analysis, molecular docking and pharmacokinetic evaluation of phytocompounds from Lagerstroemia speciosa (L.) pers. bark and their effect on inflammation target proteins

• Lagerstroemia speciosa bark showed strong anti-inflammatory potential. • The chloroform fraction reduced paw edema by 55.02 % at 400 mg/kg. • GC–MS identified COX-2–active bioactives and MD simulations confirmed their stable binding. • ADME profiling supported oral drug-likeness of key compounds. • L. speciosa bark is a promising source of natural COX-2 inhibitors. Lagerstroemia speciosa (L.) Pers., traditionally used for various ailments, was investigated for its anti-inflammatory potential using integrated in vitro, in vivo , and in silico approaches. The methanolic bark extract was fractionated. The chloroform fraction (CHF) showed the highest in vitro activity, significantly protecting against hemolysis induced by heat (71.83%), hypotonicity (62.17%), and AAPH (59.17%) at 400 µg/mL. In vivo , CHF reduced carrageenan-induced paw edema in mice by 55.02% at 400 mg/kg ( P < 0.01). GC–MS identified six major compounds, of which three—9-methoxybicyclo\[6.1.0]nona-2,4,6-triene, hexadecenoic acid methyl ester, and 1,2-benzenedicarboxylic acid ester exhibited strong COX-2 binding. Molecular dynamics simulations confirmed the stability of these interactions, with favorable RMSD and binding free energies. ADME and drug-likeness analysis suggested good oral bioavailability. These findings support L. speciosa bark as a promising source of plant-derived COX-2 inhibitors for anti-inflammatory drug development.