α,β-不饱和酰胺TRPV1抑制剂的Topomer CoMFA模型  

The Topomer CoMFA Model of α,β-unsaturated Amide Inhibitors for TRPV1

作　　者：戴康[1] 方华[1] 温超[1] 徐晖[1] 

机构地区：[1]中南民族大学药学院,武汉430074

出　　处：《中南民族大学学报（自然科学版）》2014年第3期61-64,共4页Journal of South-Central University for Nationalities：Natural Science Edition

基　　金：国家自然科学基金资助项目(30471432)

摘　　要：利用SYBYL软件中的Topomer CoMFA方法分析了α,β-不饱和酰胺类TRPV1抑制剂的三维定量构效关系(3D-QSAR)模型.分子被分开为羰基和氨基两个基团,在Topomer CoMFA模型考察了立体场和静电场对抑制活性的影响.结果显示:去一交叉验证的相关系数q2为0.702,模型的预测相关系数r2为0.881.说明所建立的模型在统计上有较好的稳定性和预测能力,有助于TRPV1抑制剂的研发.The Topomer CoMFA method of software SYBYL was used to analyze the 3-dimensional quantitative structure-activity relationship （3D-QSAR） of TRPV1 inhibitor -α,β-unsaturated amide drugs .The amide molecule was divided into the carbonyl and amino groups , and the effect of the steric and electrostatic field on the inhibition of TRPV 1 were determined.The results showed that the coefficient q2 was 0.702 in the leave-one-out cross-validation （LOOCV）, and the prediction coefficient r2 was 0.881, which displayed the statistical predictability and stability of the established model , and could be expected to study the TRPV1 inhibitors.

关 键 词：三维定量构效关系 α β-不饱和酰胺 TRPV1受体抑制剂 Topomer CoMFA模型 

分 类 号：R966[医药卫生—药理学]