Letters in Drug Design & Discovery

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

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Structure-Based Quantitative Structure Activity Relationship Analysis of Omuralide Analogs in the 20S Proteasome: A Covalent Inhibitor COMBINE Study

Author(s): Jenna L. Wang, Apurba Datta, Gerald H. Lushington.

Abstract:

The structure activity relationship of omuralide-based 20S proteasome inhibitors is assessed via a COMBINE model incorporating covalent inhibitors. Reasonable correlation (R2 = 0.84) and predictivity (Q2 = 0.66) is obtained relative to experiment. The model confirms prior SAR assertions and suggests lead refinements involving polar substitution onto the lactacystin ring.

Keywords: 20S proteasome, Omuralide, Covalent inhibition, QSAR, COMBINE

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Article Details

VOLUME: 4
ISSUE: 6
Year: 2007
Page: [417 - 421]
Pages: 5
DOI: 10.2174/157018007781387809
Price: $58