Discovery of Potential Integrin VLA-4 Antagonists Using Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies
Version of Record online: 20 JUN 2011
© 2011 John Wiley & Sons A/S
Chemical Biology & Drug Design
Volume 78, Issue 2, pages 289–300, August 2011
How to Cite
Thangapandian, S., John, S., Sakkiah, S. and Lee, K. W. (2011), Discovery of Potential Integrin VLA-4 Antagonists Using Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies. Chemical Biology & Drug Design, 78: 289–300. doi: 10.1111/j.1747-0285.2011.01127.x
- Issue online: 13 JUL 2011
- Version of Record online: 20 JUN 2011
- Accepted manuscript online: 20 APR 2011 11:20AM EST
- Received 27 September 2010, revised 19 February 2011 and accepted for publication 1 April 2011
Figure S1. Sequence alignment between α subunits of template (αV) and target (α4) sequences.
Figure S2. Sequence alignment between the β subunits of template (β3) and target (β1) sequences.
Figure S3. PROSA plot displaying the Z-scores for the α and β subunits of very late antigen-4 model in black and red color spots, respectively.
Table S1. Calculated absorption, distribution, metabolism, excretion and toxicity properties of 206 identified compounds after Lipinski prediction.
Table S2. WHATIF results for the constructed model and template used in homology modeling.
Table S3. Comparison of experimental activity and genetic optimization for ligand docking score values of training set compounds.
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