Letters in Drug Design & Discovery

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

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3D-QSAR and Docking Studies on Pyrrolopyrimidine Derivatives as LIM-Kinase 2 Inhibitors

Author(s): Jun-Rong Sun, Ping Lan, Ping-Hua Sun, Wei-Min Chen.

Abstract:

The pyrrolopyrimidine derivatives have been regarded as a novel class of LIM-kinase 2 inhibitor. To explore the relationship between the structures of substituted pyrrolopyrimidine derivatives and their inhibitory activities against LIMK2, CoMFA and CoMSIA analyses, and molecular docking studies were performed on a dataset of forty-one compounds. The two 3D-QSAR models resulted from thirty-one molecules in the training set gave r2 cv values of 0.635 and 0.660, r2 values of 0.973 and 0.965, respectively. The predictive ability of CoMFA and CoMSIA, determined using a test set of ten compounds, gave predictive correlation coefficients of 0.971 and 0.964, respectively. 3D contour maps generated from CoMFA and CoMSIA along with the docking binding structures provided enough information about the structural requirements for better activity. The results can serve as a useful guideline to design novel LIMK2 inhibitors with better potencies.

Keywords: LIMK2, CoMFA, CoMSIA, Docking, Glaucoma

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Article Details

VOLUME: 8
ISSUE: 3
Year: 2011
Page: [229 - 240]
Pages: 12
DOI: 10.2174/157018011794578178
Price: $58