Letters in Drug Design & Discovery

G. Perry
University of Texas
San Antonio, TX
USA
Email: lddd@benthamscience.org

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3D-QSAR Studies on Isocoumarin-based Urokinase-type Plasminogen Activator (uPA) Inhibitors Employing Linear and Non-linear Regression Analysis Methods

Author(s): Bhoomendra A. Bhongade, Nikhil D. Amnerkar, Sirajunisa Talath, Kishore P. Bhusari, Andanappa K. Gadad.

Abstract:

The elevated urokinase-type plasminogen activator (uPA) expression is associated with cancer progression, metastasis and shortened survival in patients. Therefore, uPA has been considered as a promising molecular target for development of anticancer agents. In the present study, 3D-QSAR analyses were carried on a series of isocoumarin-based inhibitors of uPA using linear and non-linear regression analysis methods. Among the several generated 3D-QSARs, the best models selected on the basis of their statistical significance and predictive potential were used for comparative analyses. The significance of steric, electrostatic and hydrophobic properties on uPA inhibitory activity of the molecules under study is discussed based on the best derived 3D-QSAR models.

Keywords: 3D-QSAR, Anticancer agents, Isocoumarin, kNN-MFA, Linear regression analysis, Urokinase-type plasminogen activator (uPA) inhibitors.

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Article Details

VOLUME: 9
ISSUE: 9
Year: 2012
Page: [874 - 880]
Pages: 7
DOI: 10.2174/157018012803308012
Price: $58