调脾护心方的化学信息学研究

Chemoinformatics Study of Tiaopi Huxin Recipe

目的运用计算机虚拟筛选对调脾护心方所含化学成分的数据库进行了化学信息学分析,为调脾护心方的进一步研究提供导向。方法对调脾护心方所含化学成分分子特征描述符的分布进行了描述,采用主成分分析方法将多维化学空间映射到二维空间以得到更直观的图像,同时运用分子对接方法研究调脾护心方所含化学成分与心血管系统重要靶酶之间的相互作用。结果调脾护心方所含化学成分有良好的多样性,具有类药性质。采用Ligandfit作为采样工具,筛选出调脾护心方中的与心血管系统重要靶酶相互作用强的配体,对进一步的研究工作有重要意义。结论计算机虚拟筛选是中医药研究的一个有力工具。

Objective Virtual screening was performed to analyze Chemoinformatics of chemical components of Tiaopi Huxin Recipe （TPHXR） to provide guidance for its further research. Methods Distribution of some descriptors were described and principal component analysis （PCA） were performed to map these multiple descriptor values into a 2D plane. Molecular docking was conducted to determine the interaction between chemical components of TPHXR and key target enzymes of cardiovascular system. Results The chemical components of TPHXR showed good diversity and had drug-ike properties. Screening out the anticipant ligands after conformational sampling by program Ligandfit was meaningful to the further research. Conclusion Virtual screening is a potent tool for exploring the myth of Chinese medicine.