SPECTROSCOPIC AND MOLECULAR DOCKING ANALYSIS OF PHYTOCONSTITUENT ISOLATED FROM SOLENOSTEMON MONOSTACHYUS AS POTENTIAL CYCLOOXYGENASE ENZYMES INHIBITOR

Abstract

Objective: The study aimed to assess the anti-inflammatory activity of kaempferol-7-O-methylether, a phytoconstituent isolated from Solenostemon monostachyus. Methods: Elemental characterization and structural elucidation of the dichloromethane fraction of the leaves using flash chromatography, gel filtration, thin layer chromatography, infrared spectroscopy, nuclear magnetic resonance, and mass spectrometry resulted in the isolation of the novel kaempferol-7-O-methylether. Results: Based on the purported anti-inflammatory ethnobotanical qualities, we performed in silico molecular docking experiments to determine if kaempferol-7-O-methyl ether mediates the anti-inflammatory and analgesic activities, with acetylsalicylic acid, celecoxib, and diclofenac as standard controls. The molecular docking was performed using the crystal structures of the proteins PDB ID: 7M8W, 3N8Y, and 3LN1. The binding affinity of kaempferol-7-O-methyl ether to 7M8W, 3N8Y, and 3LN1 were-5.53,-7.38, and-7.22 kcal/mol, respectively. Kaempferol-7-O-methyl ether had a higher affinity than 15R-methyl-prostaglandin D2 and acetylsalicylic acid. Conclusion: the novel Kaempferol-7-O-methyl ether isolated from S. monostachys leaves when modified, could serve as a potential lead molecule in the suppression of human target proteins or enzymes linked with pain and inflammation pathophysiology.