ANTI-INFLAMMATORY, IN-SILICO DOCKING AND ADME ANALYSIS OF SOME ISOLATED COMPOUNDS OF TAGETES ERECTA FLOWER HEADS

Inflammation is a normal, protective response to tissue injury caused by physical trauma, noxious chemicals or microbiological agents. Medicinal plants and their secondary metabolites are progressively used in the treatment of diseases as complementary medicine. In the present study methanolic extract of flower heads of Tagetes erecta was screened for its phytochemical constituents and then subjected for its anti-inflammatory activity by using in-vitro and in-vivo methods. The preliminary phytochemical investigation of methanolic extract of flower heads of Tagetes erecta showed the presence of flavonoids like quercetin, kaempferol, gallic acid, syringic acid, terpenoids like β-amyrin, erythrodiol, steroids like β-sitosterol, β-stigmasterol, phenols, and alkaloids. The methanolic extract of Tagetes erecta (METE) significantly (p<0.05) inhibited the paw oedema volume. The extract significantly (p<0.05) protected protein membranes from denaturation. To understand the ligand-binding affinity of the above constituents with COX-2 the constituents were subjected to molecular docking studies using ligand fit of maestro 9.1 (Schrodinger Software Inc.). Amongst the constituents identified kaempferol, quercetin, gallic acid were found to possess strong binding affinity towards COX-2, β-sitosterol, β-stigmasterol, β-amyrin, erythrodiol were found to bind to TNF-α. An in-silico study of these selected phytochemical constituents was also subjected to Swiss ADME, a web tool to evaluate their pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules to support drug discovery. The results revealed that the methanolic extract of flower heads of Tagetes erecta possesses significant anti-inflammatory activity.