Skip to main content

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

Buy Article:

$55.00 plus tax (Refund Policy)

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.





No References
No Citations
No Supplementary Data
No Data/Media
No Metrics

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

Publication date: 2011-05-01

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.
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
X
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more