Metabolite Profiling and in silico Studies to Elucidate the Anti-inflammatory Properties of Pterocarpus milbreadii

Abstract

Background:: Pterocarpus milbreadii (PM), called Rosewood in English, is a leafy vegetable used in preparing soup and has also proven medicinal. Objective:: This study aimed to evaluate the most abundant compound in the ethylacetate fraction of PM using Gas Chromatography-mass Spectrometry (GC-MS) and docking it against cyclooxygenase isoenzymes. Methods:: The PM leaves were extracted with ethyl acetate using the cold maceration method. The extract was subjected to GC-MS assay. The spectra obtained were matched with NIST 17. AutoDock Vina was used to perform the molecular docking of the most abundant compound of PM and cyclooxygenase. Celecoxib was used as the standard ligand. Results:: The results of the study revealed that the ethyl acetate leaf extract of PM contained different phytochemicals, with hexadecenoic acid being the most abundant, with an intensity count of 9.5 x108 CPS. Docking of hexadecenoic acid and Celecoxib with COX-2 yielded binding energies of -6.7 and -7.7 kcal/mol, respectively, while with COX-1, the binding energies of -6.3 and -9.8 kcal/mol were respectively recorded. Hexadecenoic acid interacted with both COX-1 and COX-2 largely via Van der waals and pi-Alkyl bonds. Celecoxib made conventional hydrogen, carbon-hydrogen, halogen, pi-sigma, pi-alkyl interactions with the cyclooxygenase isoenzymes. Conclusion:: It was concluded that hexadecenoic acid was the predominant phytochemical in the ethylacetate leaf extract of PM. The hexadecanoic acid ligand produced a better inhibitory effect on COX-2 compared to COX-1.