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

Mohamed Diwan M. Abdul Hameed; Adel Hamza; Junjun Liu; Xiaoqin Huang; Chang Guo Zhan

doi:10.1021/ci700315c

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

Mohamed Diwan M. Abdul Hameed, Adel Hamza, Junjun Liu, Xiaoqin Huang, Chang Guo Zhan

Pharmaceutical Sciences

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	179-185
Number of pages	7
Journal	Journal of Chemical Information and Modeling
Volume	48
Issue number	1
DOIs	https://doi.org/10.1021/ci700315c
State	Published - Jan 2008

ASJC Scopus subject areas

Chemistry (all)
Chemical Engineering (all)
Computer Science Applications
Library and Information Sciences

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abstract = "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.",

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AU - Hamza, Adel

AU - Liu, Junjun

AU - Huang, Xiaoqin

AU - Zhan, Chang Guo

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AB - 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.

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

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