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Letters in Drug Design & Discovery

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

DOI: 10.2174/157018006775789748

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

Page: [104 - 107] Pages: 4

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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.

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