Structural Docking Studies of COX-II Inhibitory Activity for Metabolites Derived from Corchorus olitorius and Vitis vinifera

Abstract

Dietary phenolics have remarkable attention as potential anti-inflammatory agents. This study investigated cyclooxygenase inhibitory activity of nutraceuticals isolated from hydroalcohol extract of Corchorus olitorius L. (Co) and Vitis vinifera L. (Vv). Molecular docking calculations using AutoDock Vina was used to evaluate the binding mode of these nutraceuticals and its major derivatives in the active site of both cyclooxygenase enzymes. In vitro studies showed that quercetin derivatives exhibit a recognizable selective inhibition of cyclooxygenase-II (60%) compared to cyclooxygenase-I (37%). Results showed quercetin ability to explore extra hydrophobic pocket present in the structure of cyclooxygenase-II enzyme, thus explaining its potential selectivity toward cyclooxygenase-II.

Keywords:

• AutoDock
• Edible plants
• Flavanoids
• Inflammation
• Nutraceuticals