Molecular docking studies of COX-2 protein with 8-deoxylactucin of Cichorium intybus L. involved in anti-inflammation activity

Cichorium intybus L., commonly known as Chicory, is an everlasting herb with immense therapeutic activity and is used in traditional medicine. Due to the presence of 8-deoxylactucin, this plant has antiinflammatory activity. This study demonstrates the structural and physicochemical properties of Cyclooxygenase-2 (COX-2) through various bioinformatics approaches along with docking studies. Through, the docking studies, it was found that COX-2 protein interacts with the 8-deoxylactucin with the lower energy -4.44 kcal/mol with the threonine -212 interactive amino acid residue showed hydrogen bonding interactions. For validation of our results, we have gone through the docking of COX-2 protein with the available anti-inflammatory drug aspirin and the docking score was found -4.9 which is approx similar to the docking score of 8-deoxylactucin. Molecular docking results of 8-deoxylactucin and COX-2 protein clinical studies may give justification for the active participation of 8-deoxylactucin as an anti-inflammatory compound in chicory. This study is progressively useful for further wet-lab experiments to discover the mechanism of 8-deoxylactucin in the inhibition of COX-2 protein which is involved in inflammation.