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

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

Document Type: Research Article

DOI: http://dx.doi.org/10.2174/092986611794927992

Publication date: May 1, 2011

More about this publication?
  • Protein & Peptide Letters publishes short papers in all important aspects of protein and peptide research, including structural studies, recombinant expression, function, synthesis, enzymology, immunology, molecular modeling, drug design etc. Manuscripts must have a significant element of novelty, timeliness and urgency that merit rapid publication. Reports of crystallisation, and preliminary structure determinations of biologically important proteins are acceptable. Purely theoretical papers are also acceptable provided they provide new insight into the principles of protein/peptide structure and function.
ben/ppl/2011/00000018/00000005/art00002
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