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Integrated ligand based pharmacophore model derived from diverse FAAH covalent ligand classes.

Abstract：

:3D pharmacophore modeling is an important computational methodology for ligand-enzyme binding interactions in drug discovery. More specifically, a consensus pharmacophore model derived from diverse ligands is a key determinant upon which the prediction power of computational models is based for designing novel ligands. In this work, by merging the important pharmacophore features based on four classes of covalent FAAH ligands, and then integrating the exclusion volume spheres derived from the crystal structure, we created for the first time an integrated FAAH pharmacophore model to describe the ligand-enzyme binding interactions. This new integrated FAAH pharmacophore model can correctly predict the covalent ligand binding mode, which correlates with the SAR data. The study is expected to provide insights into novel covalent ligand-FAAH binding interactions, and facilitate the design of covalent ligands against FAAH.

journal_name

Curr Comput Aided Drug Des

journal_title

Current computer-aided drug design

authors

Shen L,Huang H,Makriyannis A,Fisher LS

doi

10.2174/157340912803519615

subject

Has Abstract

pub_date

2012-12-01 00:00:00

pages

330-4

issue

4

eissn

1573-4099

issn

1875-6697

pii

CCADD-EPUB-20120625-7

journal_volume

8

pub_type

杂志文章

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