Actein is the main active ingredient of medicinal plant Cimicifuga racemosa (L.) Nutt, which has been reported to have various pharmacological effects, but the mechanism of actein remains undetermined. In this study, systems chemical biology methods were used to predict the targets and elucidate the pharmacological mechanisms of actein. First, 54 gene co-expression modules were obtained by biclustering. Then, the top 1 % agents with the highest regulatory similarity were screened out to be highly functionally similar to actein. Finally, the results of molecular docking and molecular dynamics simulation showed that actein has a stronger interaction with eight targets than original ligands. It suggests that the antipsychotic effect of actein probably occurs by targeting the key residues of the eight receptors, which are compatible with previously reported information. This study not only provides predicted targets of actein, but also a new method for exploring the mechanisms of other natural products in drug discovery.

中文翻译：

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通过系统化学生物学方法鉴定肌动蛋白的潜在目标。

肌动蛋白是药用植物Cimimicifuga racemosa（L.）Nutt的主要活性成分，据报道具有多种药理作用，但肌动蛋白的机理尚未确定。在这项研究中，系统化学生物学方法被用来预测目标，并阐明肌动蛋白的药理机制。首先，通过双簇化获得54个基因共表达模块。然后，筛选出具有最高监管相似性的前1％药物，其功能与肌动蛋白高度相似。最后，分子对接和分子动力学模拟的结果表明肌动蛋白与八个靶标的相互作用强于原始配体。这表明肌动蛋白的抗精神病作用可能是通过靶向八个受体的关键残基来实现的，与先前报告的信息兼容。这项研究不仅提供了肌动蛋白的预测靶标，而且为探索药物发现中其他天然产物的机理提供了一种新方法。