ANTI-INFLAMMATORY STUDIES OF TERMINALIA CATAPA USING IN-VITRO METHODS AND MOLECULAR DOCKING AGAINST CYCLOOXYGENASE-II ENZYME

In the present investigation, sequentially extracted plant samples from T. catappa in water, methanol, ethanol and hexane were evaluated for COX-2 inhibitory activity. The in-vitro anti-inflammatory activity of selected samples showing promising COX-2 inhibition assessed using thermally induced protein denaturation assay. A total of nineteen compounds belonging to various phytochemical classes from T. catappa were selected (as initial hits) and screened against COX-2 enzyme using docking and drug-likeness/ADMET studies. From our studies, sixteen phytochemicals were identified as notable antiinflammatory agents (best hit molecules) with promising inhibitory effects effective against COX-2 enzyme. These compounds are namely, arjunolic acid, betulinic acid, ellagic acid, oleanolic acid, kaempferol, quercitin, leucocyanidin, gallic acid, arachidic acid, palmitic and stearic acid.On the basis of drug likeliness and binding studies of protein-ligand intercations. oleanolic acid, betulinic acid, ellagic acid, quercetin and ursolic acid were found to be the most potent (in-silico) COX-2 inhibitors. A validated rapid HPLC method was employed for the identification and quantification of phenols and flavonoid in plant sample. The present investigation can be directed towards further experimental studies in order to, confirm the anti-inflammatory efficacy along with toxicities of identified phytomolecules.