半柔性分子对接预测中药治疗银屑病的活性成分

Predicting the effective components of herbs for treating psoriasis by half flexible molecular docking

目的采用计算机虚拟筛选,预测中药治疗银屑病的活性成分和作用机制。方法统计《中国中西医结合皮肤病性病学杂志》近10年发表的治疗银屑病的中药复方。收集出现频次最高的10味中药中的小分子的三维结构,采用半柔性分子对接的方法,预测526个小分子与6个银屑病相关治疗靶标的相互作用。结果中药治疗银屑病的作用机制可能与抗炎和抑制自身免疫有关,总共有362个分子,分别能作用于5个靶标。结论计算机方法可以初步预测中药中化学成分与相关靶标相互作用的分子机制,而网络的构建和分析可以将有效成分与相关靶标的复杂分子作用机制可视化。

Objective To predict the mechanisms and effective components by computational virtual screening. Method We took count of the frequency of the herbs reported by Chinese journal of dermatovenerology integrity tradition and chemical medicine for trea- ting the psoriasis in the last ten years. Then top 10 herbs were selected to construct the molecular database, and half flexible molec- ular docking was employed to study the interaction between 526 molecules from ten herbs and 6 target proteins about psoriasis. Re- sult The mechanisms of ten herbs for psoriasis were relating to anti-inflammation and inhibit self-immunity, and 362 molecules might have effects on 5 targets. Conclusion Computer methods could forecast the interaction between the effective compounds from herbs and targets about psoriasis. In the same time, the construction and analysis could intuitionisticly trace out the complex molec- ular mechanism of the herbs.