阿片类药物透过血脑屏障的三维构效研究

STUDY ON 3D-QSAR OF OPIOIDS PASSINGTHROUGH BLOOD BRAIN BARRIER

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r²_cv=0.718,相关系数r²=0.978,F₃,7=67.902,标准偏差SE=0.209。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。

Abstract: 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 r²_cv of 0.718, conventional r² 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.