Letters in Drug Design & Discovery

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

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Prediction of Binding Affinities for Hydroxamic Acid Derivatives as Urease Inhibitors by Molecular Docking and 3D-QSAR Studies

Author(s): Zaheer-ul-Haq, Abdul Wadood.

Abstract:

In order to better understand the binding mode of hydroxamic acid derivatives as urease inhibitors, 3D-QSAR and molecular docking studies were conducted on a set of twenty seven urease inhibitors. The 3D-QSAR models demonstrated good ability to predict the activity of studied compounds after performing a leave-one-out (LOO) cross-validation (q2 = 0.848, 0.755) and (r2 = 0.978, 0.984) for the CoMFA and CoMSIA models, respectively. The predictive ability and robustness of the models were validated by a test set compounds and docking simulation.

Keywords: CoMFA, CoMSIA, Docking, Urease, Leave-one-out, Hydroxamic Acid

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Article Details

VOLUME: 6
ISSUE: 2
Year: 2009
Page: [93 - 100]
Pages: 8
DOI: 10.2174/157018009787582598
Price: $58