CoMSIA/QSAR Models for Vacuolar (H+) ATPase Inhibition by Selected Benzoate and Benzolactone Species

Title: CoMSIA/QSAR Models for Vacuolar (H+) ATPase Inhibition by Selected Benzoate and Benzolactone Species

Volume: 3 Issue: 2

Author(s): Burchelle Blackman, Gunda I. Georg and Gerald H. Lushington

Affiliation:

Keywords: V-ATPase, benzolactone, benzoate, CoMSIA, QSAR, molecular modeling

Abstract: Our CoMSIA model for benzoate and benzolactone mammalian vacuolar type (H+) ATPase inhibitors correlates well with bovine ATPase IC50 data (R2=0.968; Q2=0.553) and reliably predicts human kidney VATPase inhibition by lobatamide compounds (R=0.862). Accurately modeling oximidines (structurally underrepresented in the training set) requires perturbing the model with non-CoMSIA QSAR descriptors.

Cite this article as:

Blackman Burchelle, Georg I. Gunda and Lushington H. Gerald, CoMSIA/QSAR Models for Vacuolar (H+) ATPase Inhibition by Selected Benzoate and Benzolactone Species, Letters in Drug Design & Discovery 2006; 3 (2) . https://dx.doi.org/10.2174/157018006775789748