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Protein & Peptide Letters

Editor-in-Chief

ISSN (Print): 0929-8665
ISSN (Online): 1875-5305

3D-QSAR Study on a Series of Bcl-2 Protein Inhibitors Using Comparative Molecular Field Analysis

Author(s): Xuben Hou, Jintong Du, Hao Fang and Minyong Li

Volume 18, Issue 5, 2011

Page: [440 - 449] Pages: 10

DOI: 10.2174/092986611794927992

Price: $65

Abstract

In this manuscript, three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using comparative molecule field analysis (CoMFA) techniques were applied to provide the structural information of Bcl-2 inhibitors. The CoMFA model obtained from the training set were all statistically significant with the cross-validated coefficients (q2) of 0.568 and conventional coefficients (r2) of 0.991. The contribution of steric field and the electrostatic field is 0.635 and 0.365, respectively. The 3D-QSAR model was furthermore validated by a test set of 6 molecules. The predicted correlation coefficient (r2 pred) on the test set is 0.582. Therefore, the 3D-QSAR models built may be used to exhibit the necessary ligand-based structural environment as well as to design novel Bcl-2 inhibitors with increasing activities.

Keywords: CoMFA, Bcl-2 protein, inhibitors, 3D-QSAR, Comparative Molecular Field Analysis, GPCRs, Sketch Molecule, Gasteiger-Huckel, Partial Least Square, r2pred, HMLP, electrostatic field, leave-one-out, Tripos force fieldCoMFA, Bcl-2 protein, inhibitors, 3D-QSAR, Comparative Molecular Field Analysis, GPCRs, Sketch Molecule, Gasteiger-Huckel, Partial Least Square, r2pred, HMLP, electrostatic field, leave-one-out, Tripos force field


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