Research Article | Volume: 3, Issue: 10, October, 2013

In silico Analysis of 3D-QSAR and Molecular Docking for Bcl-2 Inhibitors to Potential Anticancer Drug Development

Ramachandran M Balwin Nambikkairaj Kumaran K Arun Kumar De and G.Ramesh Kumar   

Open Access   

Published:  Oct 31, 2013

DOI: 10.7324/JAPS.2013.31005
Abstract

Apoptosis control is characterized by a delicate balance between homo and hetero dimerization of pro- and anti-apoptosis members of the protein family. Inhibiting this protein protein interaction is one viable approach to cancer therapy. Anti-apoptosis the prosurvival family members Bcl-2, Mcl-1, and Bcl-XL are current targets for anti-cancer drug design. The chemotherapy has aroused many researchers’ interests and a great deal of current efforts has been focusing on the design and development of various anticancer drugs. Ligand-based drug designing methods approaches through pharmacophore mapping and Three Dimention- Quantitative Structure Activity Relationship (3D-QSAR) are used in drug discovery as well as molecular docking to seek potential binding sites of the Bcl-2 protein and its inhibitors interactions. Dynamically predictive 3D-QSAR model with Pearson-r value (0.74), F (62.5), Standard Deviation (0.285) of the regression and Root Mean Square Deviation RMSE (0.321), Q2(0.514) that was obtained for binding affinity of Bcl-2 protein respectively. The bioinformatics techniques were proved that the development of good potential activity drug compound to cancer. To our knowledge the results describes anti-tumour activity of HEQ-1 drug compound promising to convey anti-tumour drug development.


Keyword:     3D-QSAR Pharmacophore Docking ligands Bcl-2 Anti-apoptosis.


Citation:

Ramachandran M, Balwin Nambikkairaj, Kumaran K and Arun Kumar De. In silico analysis of 3D-QSAR and Molecular Docking for Bcl-2 Inhibitors to Potential Anticancer Drug Development. J App Pharm Sci, 2013; 3 (10): 023-029.

Copyright:The Author(s). This is an open access article distributed under the Creative Commons Attribution Non-Commercial License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

HTML Full Text

Reference

Article Metrics

372 Absract views 13 PDF Downloads 385 Total views

   Abstract      Pdf Download

Related Search

By author names

Citiaion Alert By Google Scholar

Name Required
Email Required Invalid Email Address

Comment required