3D-QSAR studies of pyruvate dehydrogenase kinase inhibitors based on a divide and conquer strategy

被引：14

作者：

Aboye, TL ^{[1
]}

Sobhia, ME ^{[1
]}

Bharatam, PV ^{[1
]}

机构：

[1] NIPER, Dept Med Chem, Mohali 160062, India

来源：

BIOORGANIC & MEDICINAL CHEMISTRY | 2004年 / 12卷 / 10期

关键词：

D O I：

10.1016/j.bmc.2004.03.019

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 [生物化学与分子生物学]; 081704 [应用化学];

摘要：

PDHK is a highly specific enzyme, which inhibits PDC thereby reducing the conversion of pyruvate to AcetylCoA leading to increased glucose and lactate level contributing to various pathological disease states. 3D-QSAR CoMFA studies were performed on diverse PDHK inhibitors based on maximum common substructural alignments of different classes of molecules with the selected reference molecule using a divide and conquer strategy. Statistically robust CoMFA model was obtained with a cross-validated correlation coefficient of 0.561 and conventional correlation coefficient of 0.990. Predictive correlation coefficient r(pred)(2) was found to be 0.875. (C) 2004 Elsevier Ltd. All rights reserved.

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收藏

页码：2709 / 2715

页数：7

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