Inhibition of microsomal prostaglandin E synthase-1 by phenanthrene imidazoles: a QSAR study

被引：3

作者：

Vedanthi, Padma Priya Paragi ^{[1
]}

Doble, Mukesh ^{[1
]}

机构：

[1] Indian Inst Technol Madras, Dept Biotechnol, Madras 600036, Tamil Nadu, India

来源：

MEDICINAL CHEMISTRY RESEARCH | 2015年 / 24卷 / 05期

关键词：

Phenanthrene imidazoles; mPGES-1; inhibitors; Group-QSAR; Polarizability; Inflammation; CHEMICAL-BIOLOGICAL INTERACTIONS; MPGES-1; INHIBITORS; E-2; SYNTHASE-1; DUAL INHIBITORS; POLARIZABILITY; DERIVATIVES; 3D-QSAR; 5-LIPOXYGENASE; PARAMETERS; TARGET;

D O I：

10.1007/s00044-014-1290-8

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Quantitative structure-activity relationships have been developed to predict the inhibitory activity of phenanthrene imidazoles toward mPGES-1. The dataset was divided into training and test set by random selection. Models were developed with partial least squares regression method. All the models have been validated internally, externally, and by randomization technique. 2DQSAR revealed that the polarization of the molecule in the Y plane is a critical factor for binding to mPGES-1. 3DQSAR suggests that the shape of the active site is V-Shaped, and hence, the triangular phenanthrene imidazole molecules fit well utilizing van der Waals interactions as a major force for binding. Group-QSAR suggests that substitutions at R3, R5, and R8 positions are crucial for mPGES-1 inhibitory activity.

引用

页码：2213 / 2226

页数：14

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