Structure-Based Quantitative Structure Activity Relationship Analysis of Omuralide Analogs in the 20S Proteasome: A Covalent Inhibitor COMBINE Study
Jenna L. Wang,
Gerald H. Lushington.
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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