LIGAND-BASED VIRTUAL SCREENING AND ADME-TOX GUIDED APPROACH TO IDENTIFY NATURAL COMPOUNDS FROM CONYZA SUMATRENSIS (RETZ.) E.H.WALKER AS COX-2 INHIBITORS

Pone Kamdem Boniface*, Gouado Innocent and Anirban Pal

The present study was intended to evaluate the anti-inflammatory activity of fractions and compounds from Conyza sumatrensis (Retz) E.K. Walker (Cs). Extracts and three compounds 1, 2 and 3 from Cs were tested for their anti-inflammatory activity through membrane red blood cell stabilisation test. In silico studies of compounds 1, 2 and 3 towards Cyclooxygenase-2 (COX-2) enzyme was performed through Autodock Vina. Cs exhibited significant anti-inflammatory activity. Among the extracts tested, ethylacetate extract was the most potent while compound 1 exhibited the highest activity among the compounds assessed. In silico studies showed that compound 3 displayed the highest binding affinity (-7.7 kcal/mol) with the target COX-2, followed by compounds 1 (-6.5 kcal/mol) and 2 (-6.1 kcal/mol). Compounds 1, 2 and 3 were also predicted free of toxicity. These results suggested that Cs might yield valuable adjunctive therapy for the treatment of inflammatory disorders.