Pharmacophore modelling of stereoselective binding to the human organic cation transporter (hOCT1).

ABSTRACT:

Background and purpose

The human organic cation transporter-1 (hOCT1) is a polyspecific transporter that plays a role in drug distribution, metabolism and excretion. Previous studies have demonstrated that hOCT1 binding can be stereoselective, but the mechanism for stereochemical recognition has not been described. The purpose of this study was to develop a pharmacophore model to describe stereoselective binding to hOCT1.

Experimental approach

A set of 22 compounds including 8 pairs of enantiomers and five pairs of diastereomers was used to develop a pharmacophore model. The pharmacophore modeling was carried out using Catalyst version 4.11 and HypoGen and was based upon the correlation of the structures and activities (K(i) values) of the compounds used in the study.

Key

SUBMITTER: Moaddel R 

PROVIDER: S-EPMC2189821 | biostudies-literature | 2007 Aug

REPOSITORIES: biostudies-literature