基于计算机模拟探讨补肾壮筋汤中化合物的结构多样性和类药性

Study on Diversity and Drug-like Property of Compounds in Bushen Zhuangjin Decoction based on Computer Simulation

目的探讨补肾壮筋汤分子集结构的结构多样性和类药性。方法采用Accelrys公司Discovery Studio软件包,通过Cluster Ligands模块分子聚类,研究补肾壮筋汤分子集中化合物结构的多样性;通过QSAR模块进行补肾壮筋汤分子集、骨性关节炎公认靶酶相关药物/类药分子分子集的重要描述符和化学空间比较,分析补肾壮筋汤分子集中化合物的类药性。结果补肾壮筋汤分子集中化合物分为十类,其物理化学性质及化学空间比药物/类药分子具有多样化。结论补肾壮筋汤中化合物有良好的多样性,既有类药性质,也是天然产物化合物的一个特殊子集。

Objective To explore the diversity and drug-like property of structure of molecule set from Bushen Zhuangjin decoction （BSZJD）. Methods The diversity of structure of compounds in Bushen Zhuangjin decoction was studied by the module of Cluster Ligands in the Discovery Studio software package of Accelrys company, and the drug-like property of compounds was analyzed by the module of QSAR to compare the important descriptors and chemical space of molecular datasets of BSZJD and drug/drug-like components related to osteoarthritis target enzymes. Results The compounds in molecule set from BSZJD had been di- vided into ten types. In addition, the physical and chemical properties, and chemical space of BSZJD were more diverse than those of drug/drug-like components. Conclusion The compounds in BSZJD which have drug-like properties and are also a special subset of natural product compounds have good diversity.