Generic placeholder image

Letters in Drug Design & Discovery

Editor-in-Chief

ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

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

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

Volume 3 , Issue 2 , 2006

Page: [104 - 107] Pages: 4

DOI: 10.2174/157018006775789748

Price: $65

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


Rights & Permissions Print Export Cite as
© 2022 Bentham Science Publishers | Privacy Policy