Isolation and molecular recognization of 6-prenyl apigenin towards MAO-A as the active principle of seeds of Achyranthes aspera

PurposeThe present study was undertaken to isolate the bioactive flavonoid compound from the seeds of Achyranthes aspera and establish its molecular interaction towards monoamine oxidase-A enzyme.Materials and methodsThe structure of the isolated flavonoid was ascertained by UV, 1H NMR, 13C NMR, DEPT 90, DEPT 135 and ESI-MS. Molecular level interaction was studied through molecular docking simulation carried out with AutoDock 4.2 in the catalytic portion of MAO-A.Results5, 7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one was isolated by chromatographic techniques. The docking study revealed that the structure of the isolated flavonoid showed to be a potent monoamine oxidase-A inhibitor with a docking score of −8.06 and calculated inhibition constant of about 1.23 μM.ConclusionOn the basis of molecular docking study, we propose that isolated flavonoid can successfully dock into the inhibitor-binding pocket of human monoamine oxidase-A isoform with appreciable predicted affinity. The results therefore suggest that 6-prenyl apigenin can be a promising lead for developing novel monoamine oxidase-A inhibitors.