治疗慢性肾病中药计算机网络药理学研究

Computational network pharmacological research of Chinese medicinal plants for chronic disease

药物分子和靶标之间的相互作用是其药理作用的基础.运用分子对接和复杂网络分析技术研究治疗慢性肾病中药所含化学成分和靶标之间的相互作用.结果显示治疗慢性肾病中药所含化学成分-靶标相互作用网络与西药的化学成分-靶标相互作用网络存在较大的差异,这说明中药的作用机制和西药的作用机制不完全相同.研究还发现补益类中药所含化学成分-靶标相互作用网络与攻逐类中药所含化学成分-靶标相互作用网络也存在较大差异,这从复杂网络研究视角阐释了古老的中药分类理论.这种研究方法可以快速筛选出治疗慢性肾病中药中的有效成分群及其关键靶标,为组分中药的研发提供实验数据.

The interaction between drug molecules and target proteins is basis of pharmacological action. The pharmacodynamic mechanism of Chinese medicinal plants for chronic kidney disease （CKD） was studied by molecular docking and complex network analysis. It was found that the interaction network of components-proteins of Chinese medicinal plants is different from interaction network of components-proteins of drugs. It showed the mechanism of action of Chinese medicinal plants is different from that of drugs. We also found the interaction network of components-proteins of tonifing herbs is different from interaction network of components-proteins of evil expelling herbs from complex network research approach. It illuminated the ancient theory of classification of Chinese medicinal plants. This computational approach could identify the pivotal components of Chinese medicinal plants and their key target proteins rapidly. The results provided data for development of multi-component Chinese medicine.