基于分子对接技术石菖蒲中抗抑郁活性成分的筛选

Screening of anti-depressant active ingredients in Acori Tatarinowii Rhizoma based on molecular docking technique

目的用分子对接技术筛选石菖蒲中抗抑郁的活性成分。方法通过检索传统中药药理数据库(TCMSP)得到石菖蒲的所有化学成分,结合口服生物利用度,筛选出65个候选化合物,以单胺氧化酶A、多巴胺转运体、5-羟色胺转运体和组胺H1受体为抗抑郁药物作用靶点,采用AutoDock Vina分子对接软件,探索候选化合物与上述靶点的亲和力以及结合方式。结果石菖蒲中有18个化合物能与上述4个靶点结合,其中有4个化合物能与4个靶点发生结合,有3个化合物能与2个靶点发生结合,其余11种化合物能与1个靶点发生相互作用。结论分子对接技术可以为石菖蒲抗抑郁活性成分的确定和分子机制研究提供参考,为发现新型抗抑郁中药单体和先导化合物提供研究方向。

Objective To screen the anti-depressant active ingredients in Acori Tatarinowii Rhizoma by molecular docking technique.Methods All the chemical constituents of Acori Tatarinowii Rhizoma were obtained by Traditional Chinese Medicine Pharmacology Database(TCMSP).Combined with oral bioavailability,65 candidate compounds were obtained.The studied anti-depressant targets included monoamine oxidase A,dopamine transporter,serotonin transporter,and histamine H1 receptor.AutoDock Vina was used to explore the affinity and binding modes of the candidate compounds with the above targets.Results There were 18 compounds from Acori Tatarinowii Rhizoma that could bind to the above four targets.Among them,four compounds could bind to four targets,three compounds could bind to two targets,and the other 11 compounds could interact with one target.Conclusion Molecular docking technology can be used to investigate the molecular mechanism of Acori Tatarinowii Rhizoma and determine the active ingredients,which provides an alternative method for the discovery of novel anti-depressants and lead compounds from Chinese herbal medicines.