摘要
目的:应用计算机化学信息学方法研究温肺化纤汤的小分子化学成分的物理化学性质,并预测其可能的活性靶点。方法:收集温肺化纤汤已经确定的788个小分子化学成分,采用Discovery Studio(2.5)软件计算小分子化学成分的物理化学性质,并进行深入分析。运用分子对接和复杂网络分析技术研究治疗调脾护心方所含化学成分和靶标之间的相互作用。结果:温肺化纤汤的化学成分具有良好的多样性,提示其可能具有多向药理活性,并筛选得到温肺化纤汤中9种关键化学成分和6种关键靶标。结论:本研究结果可为温肺化纤汤的后续的细胞和动物实验提供线索,促进温肺化纤汤的新药研发。
Objective： Computer cheminformatics methods were applied to calculate the physical and chemical properties of compounds in Wenfeihuaxian Formula. Their possible active targets were also predicted. Methods： 788 compounds of Wenfeihuaxian Formula were collected for this research. The molecular descriptors of those compounds were calculated and be in-depth analyzed to forecast their diverse nature using Discovery Studio （2.5） software. The interaction between chemical components and Target proteins was conducted by molecular docking and complex network analysis. Results： The chemical components of Wenfeihuaxian Formula have a good diversity which suggesting their polypharmacological activity. Nine key compounds and six key target proteins were predicted respectively. Conclusion： The result provided useful information for further cell and animal research. It is expected it be helpful for new drug developing of Wenfeihuaxian Formula.
出处
《中华中医药杂志》
CAS
CSCD
北大核心
2014年第6期2043-2046,共4页
China Journal of Traditional Chinese Medicine and Pharmacy
基金
国家自然科学基金(No.81260537
No.81001658)
江西省自然科学基金(No.20132BAB205093)
江西省卫生厅重点项目(No.2012Z004)
江西省高等学校科技落地计划(No.KJLD13063)
江西省科技厅支撑计划(No.20111BBG70020-6)~~
关键词
计算机药理学
温肺化纤汤
化学成分
Computer Pharmacology
Wenfeihuaxian Formula
Chemical compound
