GC-MS Analysis and Molecular Docking of Bioactive Components from Leaves of Guaiacum officinale for Anti-inflammatory Activity

Abstract

Present study was an attempt to investigate the bioactive components present in the leaves of Guaiacum officinale using gas chromatography-mass spectroscopy (GC-MS) analysis and study the antiinflammatory potential of those constituents using molecular docking studies. GC-MS analysis was done by standard protocol using the equipment JEOL GC MATE II. The identification of components was based on NIST (National Institute of Standards and Technology) Version-11 library as well as comparison of their retention indices. The molecular docking studies were done using the commercial docking software MCULE, 1-click docking. GC-MS analysis of the alcoholic extract showed the presence of ten compounds at different retention times. The phytoconstituent 8,11,14-eicosatrienoic acid was present at high concentration with % peak area of 43.3 at a retention time of 19.43 min followed by 5,7-dihydroxy-8-methoxy flavone (Wogonin) at a retention time of 17.73. All 10 compounds obtained from GC-MS analysis and diclofenac were used as the ligands in this study, with cyclooxygenase-2 (COX-2), phospholipase A2 and interleukin receptor as the molecular targets. in silico Docking studies revealed that the flavanoid Wogonin is having highest binding potential indicated by least docking score of -8.2, -8 and -6.9 kcal/mol on COX-2, phospholipase A2 and interleukin receptor respectively.