色满醇类IKs钾通道阻断剂的三维定量构效关系研究

色满醇类I_Ks钾通道阻断剂的三维定量构效关系研究

杜吕佩, 李敏勇, 夏霖^*, 尤启冬

中国药科大学药物化学教研室, 江苏南京 210009

收稿日期:2004-09-18 修回日期:2005-05-10 出版日期:2005-06-15 发布日期:2005-06-15
通讯作者: 夏霖*

A 3D-QSAR Study on a Novel Chromanol Class of I_Ks Potassium Channel Blockers

DU Lü-pei, LI Min-yong, XIA Lin^*, YOU Qi-dong

Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, China

Received:2004-09-18 Revised:2005-05-10 Online:2005-06-15 Published:2005-06-15
Contact: XIA Lin*

摘要/Abstract

摘要： 目的和方法本文运用自组织分子场分析法以35个色满醇类IKs阻断剂为训练集分子进行三维定量构效关系研究。结果计算结果显示, 最优定量构效关系模型具有较高的交叉验证相关系数q²(0.698)以及线性回归系数r²(0701); 同时以7个化合物作为测试集分子对该模型进行验证。结论计算结果表明该模型具有一定的预测能力, 可应用于新型色满醇类IKs阻断剂的分子设计。

关键词: 定量构效关系, 定量构效关系, 定量构效关系, 自组织分子场分析, 自组织分子场分析, 自组织分子场分析, IKs钾通道阻断剂, IKs钾通道阻断剂, IKs钾通道阻断剂, 色满醇类, 色满醇类, 色满醇类

Abstract: Aim and Method A novel three-dimensional quantitative structure-activity relationship (3D-QSAR) method, self-organizing molecular field analysis (SOMFA), was used to investigate the correlation between the molecular properties and a class of chromanol analogs as IKs blockers. Results The cross-validated correlation coefficient q² values (0.698) and non cross-validated correlation coefficient r² values (0.701) proved a good conventional statistical correlation. Conclusion The final SOMFA model has therefore good predictive activity for the further molecular design of chromanol IKs potassium channel blockers.

Key words: quantitative structure-activity relationship, quantitative structure-activity relationship, self-organizing molecular field analysis, self-organizing molecular field analysis, IKs potassium channel blockers, IKs potassium channel blockers, chromanol analogs, chromanol analogs

中图分类号:

R916

R916.1

Supporting: ^*Corresponding author. Tel.: 86-25-83271440

杜吕佩, 李敏勇, 夏霖^*, 尤启冬. 色满醇类I_Ks钾通道阻断剂的三维定量构效关系研究[J]. .

DU Lü-pei, LI Min-yong, XIA Lin^*, YOU Qi-dong. A 3D-QSAR Study on a Novel Chromanol Class of I_Ks Potassium Channel Blockers[J]. .

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