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Comparative binding energy analysis considering multiple receptors: a step toward 3D-QSAR models for multiple targets.

Abstract：

:Comparative binding energy analysis, a technique to derive receptor-based three-dimensional quantitative structure-activity relationships (3D-QSAR), is herein extended to consider both affinity and selectivity in the derivation of the QSAR model. The extension is based on allowing multiple structurally related receptors to enter the X-matrix employed in the derivation of the structure-activity model. As a result, a single model common to all of them is obtained that considers both intra- and inter-receptor affinity differences for a given congeneric series. We applied the technique to a series of 88 3-amidinophenylalanines, binding to thrombin, trypsin, and factor Xa (fXa). A single predictive regression model for the three receptors involving 202 complexes, with a leave-one out (LOO) cross-validated Q(2) of 0.689, was obtained, and selectivity requirements were investigated. We find that total or partial occupancy of any of the three main pockets in the binding site (D-site, P-site, and the rim of the S1-site) leads to higher affinity across the family. However, the fact that thrombin can make stronger interactions in the P-site, as a result of its exclusive 60-loop, makes of this site a specificity pocket for this thrombin. Occupancy of the D-site leads to more active inhibitors toward fXa for the same reason, but the model does not highlight strongly the D-box because inhibitors are too short to fully occupy it. Negative charge density in the neighborhood of position 88 (a Lys insertion in thrombin) is found to be a determinant for thrombin recognition. These results were consistent with previous studies on selectivity in the thrombin/trypsin/fXa system.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Murcia M,Morreale A,Ortiz AR

doi

10.1021/jm060350h

subject

Has Abstract

pub_date

2006-10-19 00:00:00

pages

6241-53

issue

21

eissn

0022-2623

issn

1520-4804

journal_volume

49

pub_type

杂志文章

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