Publication

Abstract : Purpose The 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 methods The 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. Results 5, 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 1.23μM. Conclusion On 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.