Abstract
A 3D-QSAR study has been performed using Self-organizing molecular field analysis (SOMFA) on a novel class of pyridazine analogues as non-competitive and reversible inhibitors of PTP 1B. SOMFA is a novel 3D-QSAR methodology, similar to both comparative molecular field analysis (CoMFA) and molecular similarity studies. SOMFA studies have been performed to correlate chemical structures of pyridazine analogues with their observed PTP 1B inhibitory activity. The master grid obtained for the various SOMFA models indicates electrostatic and shape potential contributions. These can be mapped back onto the structural features relating to trends in activities of the molecules. On the basis of the spatial arrangement of the various shape and electrostatic potential contributions, new inhibitors of PTP 1B can be designed with improved spectrum of activity for the management of type 2 diabetes.
Keywords: Insulin, NIDDM, PTP 1B, Pyridazine, 3D-QSAR, SOMFA
Letters in Drug Design & Discovery
Title: Self-Organizing Molecular Field Analysis on Pyridazine Analogues as Protein Tyrosine Phosphatase 1B (PTP 1B) Inhibitors
Volume: 7 Issue: 6
Author(s): Suresh Thareja, Saurabh Aggarwal, Tilak Raj Bhardwaj and Manoj Kumar
Affiliation:
Keywords: Insulin, NIDDM, PTP 1B, Pyridazine, 3D-QSAR, SOMFA
Abstract: A 3D-QSAR study has been performed using Self-organizing molecular field analysis (SOMFA) on a novel class of pyridazine analogues as non-competitive and reversible inhibitors of PTP 1B. SOMFA is a novel 3D-QSAR methodology, similar to both comparative molecular field analysis (CoMFA) and molecular similarity studies. SOMFA studies have been performed to correlate chemical structures of pyridazine analogues with their observed PTP 1B inhibitory activity. The master grid obtained for the various SOMFA models indicates electrostatic and shape potential contributions. These can be mapped back onto the structural features relating to trends in activities of the molecules. On the basis of the spatial arrangement of the various shape and electrostatic potential contributions, new inhibitors of PTP 1B can be designed with improved spectrum of activity for the management of type 2 diabetes.
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Thareja Suresh, Aggarwal Saurabh, Raj Bhardwaj Tilak and Kumar Manoj, Self-Organizing Molecular Field Analysis on Pyridazine Analogues as Protein Tyrosine Phosphatase 1B (PTP 1B) Inhibitors, Letters in Drug Design & Discovery 2010; 7 (6) . https://dx.doi.org/10.2174/157018010791306605
DOI https://dx.doi.org/10.2174/157018010791306605 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
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