合欢皮小分子化合物对单胺氧化酶A抑制作用的分子对接研究

Analysis on Molecular Docking of Monoamine Oxidase A Inhibition by Constituents of Albiziajulibrissin

单胺氧化酶A是治疗抑郁症药物的重要靶点,中药合欢皮提取物具有单胺氧化酶A抑制作用,但作用机制还未探明。通过查相关文献收集合欢皮已知的5个小分子化合物,从酶蛋白数据库下载了人体单胺氧化酶A晶体结构pdb文件。采用分子对接软件autodock4.2虚拟筛选出合欢皮中与单胺氧化酶较好结合作用的化合物。对接结果有助于阐释抗抑郁作用机制,为合欢皮治疗抑郁症研究提供一定的参考。

Monoamine oxidase A(MAO A)is considered as an important target for therapy of depression.The extract of Albizziajulibrissin cortex has the inhibitory effect of MAO A,but the mechanism of action has not been clarified.Five known small molecular compounds in Albizziajulibrissin were collected by consulting pertinent literatures about chemical research of Albizziajulibrissin.The crystal structure PDB files of MAO A were downloaded from the Protein Data Bank.Molecular docking software autodock 4.2 was used to screen out the compounds with good binding to monoamine oxidase A in the cortex of Albiziajulibrissin.The docking results are helpful to elucidate the mechanism of antidepressant action and provide some reference for the study of Albiziajulibrissin in the treatment of depression.