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Letters in Drug Design & Discovery

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

DOI: 10.2174/157018007781387809

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

Page: [417 - 421] Pages: 5

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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