摘要
目的：建立药物透过血脑屏障的三维构效模型，为药物分子设计提供理论依据。方法与结果：利用比较分子力场分析方法建立了阿片类药物透过血脑屏障的三维定量构效模型，该模型有较高的预测能力，交叉验证系数ｒ２ｃｖ＝０７１８，相关系数ｒ２＝０９７８，Ｆ３，７＝６７９０２，标准偏差ＳＥ＝０２０９。结论：根据ＣｏＭＦＡ模型系数等势图，解释了该类药物透过血脑屏障的构效关系。
AIM: To construct 3D QSAR models of drugs passing through the blood brain barrier (BBB), that provide a theoretical basis for molecular drug design. METHODS AND RESULTS: Using CoMFA method a 3D QSAR model of opioids passing through BBB. The model possesses a high predictability: cross validation r 2 cv of 0 718, conventional r 2 of 0 978, F=67 902, and SE(standard error)=0 209. CONCLUSION: Based on the contour map of the CoMFA model the structure permeability relationship of the opioids passing through BBB is well documented.
出处
《药学学报》
CAS
CSCD
北大核心
1999年第7期510-513,共4页
Acta Pharmaceutica Sinica
关键词
血脑屏障
阿片类药物
比较分子力场
blood brain barrier (BBB)
opioids
comparative molecular field analysis (CoMFA)
