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Publication Type : Journal Article
Publisher : Biomedicine & Preventive Nutrition
Source : Biomedicine & Preventive Nutrition, Volume 4, Number 3, p.379-382 (2014)
Keywords : AutoDock 4.2, MAO-A, molecular docking
Campus : Kochi
School : School of Pharmacy
Department : Pharmaceutical Chemistry & Analysis
Year : 2014
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.
Cite this Research Publication : S. Janet Beula, V. Raj, B. Anada, and Bijo Mathew, “Isolation and molecular recognization of 6-prenyl apigenin towards MAO-A as the active principle of seeds of Achyranthes aspera”, Biomedicine & Preventive Nutrition, vol. 4, pp. 379-382, 2014.