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Biomedicine & Preventive Nutrition Pub Date : 2014-07-01 DOI:10.1016/j.bionut.2014.03.003

Shoban Janet Beula , V. Bhaskar Anada Raj , Bijo Mathew

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引用次数: 7

摘要

目的从牛膝种子中分离出具有生物活性的黄酮类化合物，并确定其与单胺氧化酶- a酶的分子相互作用。材料与方法采用紫外光谱(UV)、1H NMR、13C NMR、DEPT 90、DEPT 135、ESI-MS等方法对分离得到的黄酮类化合物进行结构鉴定。结果通过色谱分离得到5,7 -二羟基-2-(4-羟基苯基)-6-(3-甲基-2-en-1-基)- 4h - chromen4 -one。对接研究表明，分离得到的黄酮类化合物是一种有效的单胺氧化酶a抑制剂，对接分数为−8.06，计算出的抑制常数约为1.23 μM。结论在分子对接研究的基础上，我们提出分离的黄酮类化合物可以成功对接到人单胺氧化酶- a异构体的抑制剂结合口袋中，并具有可观的预测亲和力。因此，6-烯丙基芹菜素可能是开发新型单胺氧化酶- a抑制剂的有希望的先导物。

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

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 1.23 μM.

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.

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来源期刊

Biomedicine & Preventive Nutrition

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