PHYTOCHEMICAL CHARACTERIZATION OF UROCHLOA DISTACHYA (L.) THROUGH GAS CHROMATOGRAPHY-MASS SPECTROMETRY AND LIQUID CHROMATOGRAPHY-MASS SPECTROMETRY ANALYSIS WITH IN SILICO AND IN VIVO ANTI-INFLAMMATORY ASSESSMENT IN CARRAGEENAN-INDUCED PAW EDEMA

Objectives: The objective of this study was to evaluate the phytochemical composition and anti-inflammatory activity of chloroform and ethyl acetate extracts of Urochloa distachya, alongside in silico molecular docking analysis. Methods: The phytochemical composition of the extracts was analyzed using gas chromatography-mass spectrometry (GC-MS) and liquid chromatography-mass spectrometry (LC-MS) techniques to identify bioactive compounds. The in vivo anti-inflammatory activity was assessed using the carrageenan-induced paw edema model in rats, where the reduction in paw edema was measured to evaluate efficacy. In addition, in silico molecular docking studies were conducted to determine the binding affinity of identified compounds with key inflammatory targets, including cyclooxygenase-2, 5-lipoxygenase, phosphodiesterase 4, and human peroxiredoxin 5, to explore their potential anti-inflammatory mechanisms. Results: The GC-MS and LC-MS analyses of chloroform extract of U. distachya (CUD) and ethyl acetate extracts of U. distachya identified phytoconstituents with notable anti-inflammatory potential. In the carrageenan-induced paw edema model, the CUD demonstrated a significant reduction in paw edema in rats. In silico molecular docking revealed that key compounds, including Holothurin acetate, 7,8-Epoxylanostan-11-ol, 3-acetoxy-, and 7,8,12-Tri-O-acetyl-3-desoxy-ingol-3-one, exhibited strong binding affinities with inflammatory targets, ranging from −8.6 to −15.3 kcal/mol. Conclusion: The chloroform extract of CUD exhibits significant anti-inflammatory activity, supported by both in vivo and in silico analyses. The identified phytoconstituents demonstrate strong binding affinities with key inflammatory targets.