Human microsomal prostaglandin E synthase-1 (mPGES-1) binding with inhibitors and the quantitative structure-activity correlation

被引：24

作者：

AbdulHameed, Mohamed Diwan M. ^{[1
]}

Hamza, Adel ^{[1
]}

Liu, Junjun ^{[1
]}

Huang, Xiaoqin ^{[1
]}

Zhan, Chang-Guo ^{[1
]}

机构：

[1] Univ Kentucky, Coll Pharm, Dept Pharmaceut Sci, Lexington, KY 40536 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2008年 / 48卷 / 01期

关键词：

D O I：

10.1021/ci700315c

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The detailed structures of microsomal prostaglandin E synthase-1 (mPGES-1) binding with inhibitors have been studied, for the first time, by using a newly developed computational three-dimensional (3D) structural model of mPGES-1 along with a 3D-quantitative structure-activity relationship (3D-QSAR) analysis. The obtained satisfactory binding structures and 3D-QSAR models strongly suggest that the 3D structural model of mPGES-1 is reasonable for study of mPGES-1 binding with inhibitors and for future design of novel mPGES-1 inhibitors.

引用

页码：179 / 185

页数：7

共 28 条

[1] Computer-based design of novel protein structures [J].

Butterfoss, Glenn L. ;

Kuhlman, Brian .

ANNUAL REVIEW OF BIOPHYSICS AND BIOMOLECULAR STRUCTURE, 2006, 35 :49-65

[2] Risk of cardiovascular events and celecoxib: a systematic review and meta-analysis [J].

Caldwell, B ;

Aldington, S ;

Weatherall, M ;

Shirtcliffe, P ;

Beasley, R .

JOURNAL OF THE ROYAL SOCIETY OF MEDICINE, 2006, 99 (03) :132-140

[3] Microsomal prostaglandin E synthase-1, which is not coupled to a particular cyclooxygenase isoenzyme, is essential for prostaglandin E2 biosynthesis in vascular smooth muscle cells [J].

Camacho, M. ;

Gerboles, E. ;

Escudero, J.-R. ;

Anton, R. ;

Garcia-Moll, X. ;

Vila, L. .

JOURNAL OF THROMBOSIS AND HAEMOSTASIS, 2007, 5 (07) :1411-1419

[4] Cyclooxygenases, microsomal prostaglandin E synthase-1, and cardiovascular function [J].

Cheng, Y ;

Wang, M ;

Yu, Y ;

Lawson, J ;

Funk, CD ;

FitzGerald, GA .

JOURNAL OF CLINICAL INVESTIGATION, 2006, 116 (05) :1391-1399

[5] Microsomal prostaglandin E synthase-1 is a major terminal synthase that is selectively up-regulated during cyclooxygenase-2-dependent prostaglandin E2 production in the rat adjuvant-induced arthritis model [J].

Claveau, D ;

Sirinyan, M ;

Guay, J ;

Gordon, R ;

Chan, CC ;

Bureau, Y ;

Riendeau, D ;

Mancini, JA .

JOURNAL OF IMMUNOLOGY, 2003, 170 (09) :4738-4744

[6] COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) .1. EFFECT OF SHAPE ON BINDING OF STEROIDS TO CARRIER PROTEINS [J].

CRAMER, RD ;

PATTERSON, DE ;

BUNCE, JD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (18) :5959-5967

[7]

Debnath Asim Kumar, 2001, Mini-Reviews in Medicinal Chemistry, V1, P187, DOI 10.2174/1389557013407061

[8]

DeLano W. L., 2002, PYMOL

[9] NSAIDs: gastroprotection or selective COX-2 inhibitor? [J].

Dickman, A ;

Ellershaw, J .

PALLIATIVE MEDICINE, 2004, 18 (04) :275-286

[10] Microsomal prostaglandin E synthase-1 is the central switch during immune-induced pyresis [J].

Engblom, D ;

Saha, S ;

Engström, L ;

Westman, M ;

Audoly, LP ;

Jakobsson, PJ ;

Blomqvist, A .

NATURE NEUROSCIENCE, 2003, 6 (11) :1137-1138

← 1 2 3 →