Letters in Drug Design & Discovery

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

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3D-QSAR Analysis on Pyrrolopyridine Analogs as Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2) Inhibitors

Author(s): Zhaoqi Yang, Pinghua Sun, Weimin Chen.

Abstract:

Mitogen-activated protein kinase-activated protein kinase 2 (MK-2) plays an important role in treatment of inflammatory disease such as rheumatoid arthritis. CoMFA was conducted on thirty-one analogs displaying variable inhibition of MK-2 to determine the structural requirements for potency in inhibiting MK-2. The resulting model exhibited good q2 and r2 values up to 0.549 and 0.973 for CoMFA, the standard error of estimation was 0.098. The contributions from the steric and electrostatic fields were 0.586 and 0.414 respectively. The 3D-QSAR model should be very useful for design of novel MK-2 inhibitors.

Keywords: QSAR, CoMFA, MK-2 Inhibitor

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Article Details

VOLUME: 4
ISSUE: 8
Year: 2007
Page: [557 - 561]
Pages: 5
DOI: 10.2174/157018007782794509
Price: $58