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

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

Volume: 4 Issue: 6

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

Affiliation:

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

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.

Cite this article as:

Jenna L. Wang , Apurba Datta and Gerald H. Lushington , Structure-Based Quantitative Structure Activity Relationship Analysis of Omuralide Analogs in the 20S Proteasome: A Covalent Inhibitor COMBINE Study, Letters in Drug Design & Discovery 2007; 4 (6) . https://dx.doi.org/10.2174/157018007781387809