摘要
目的:探讨血府逐瘀汤在心血管疾病的药理学性质。方法:1.分子描述符的主成分分析法,研究血府逐瘀汤所含分子与药物/类药分子的化学空间分布;2.分子对接法和靶-配体空间分布,初步鉴定出血府逐瘀汤中治疗心血管疾病的有效成分群;3.药代动力学特征预测。结果:血府逐瘀汤所含分子比药物/类药分子有更优良的多样性,通过分子对接打分,有些化合物显示出多重激酶特性,但其药代动力学特征预测与实验有差别。结论:血府逐瘀汤中分子对心血管疾病多通路、潜在协同作用的药理学性质。
In order to study the pharmacology for Xuefu Zhuyu decoction in cardiovascular disease therapeutics. Three computational approaches have been observed. These three approaches were chemical space distribution, target - ligand space distribution and ADME prediction. Chemical space compared between the compound sets from XFZYD and drug/drug - like for cardiovascular disease showed that XFZYD may had desired interaction with broader protein targets. And the docking results showed that the XFZYD was a broad - spectrum recipe inhibited many important target enzymes target - ligand space distribution of which showed the kinds of effective component. But the results of ADME/Tox prediction were different from experiment. The whole results gave clues that multiple pathways and potential synergism pharmacology existed in pharmacology mechanism of XFZYD
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2009年第1期9-16,共8页
Computers and Applied Chemistry
基金
国家自然科学基金资助项目(30672701)
陈可冀中西医结合发展基金(CKJ2007004／2007022)
福建中医学院校管基金项目(X2007018)．
关键词
中草药
血府逐瘀汤
心血管疾病
化学空间
虚拟筛选
药代动力学特征预测
药理学
Chinese herbs, Xuefu zhuyu decoction（ XFZYD）, cardiovascular disease, chemical space, virtual screening, ADME prediction, pharmacology
