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  • Title: Antiulcer agents. 6. Analysis of the in vitro biochemical and in vivo gastric antisecretory activity of substituted imidazo[1,2-a]pyridines and related analogues using comparative molecular field analysis and hypothetical active site lattice methodologies.
    Author: Kaminski JJ, Doweyko AM.
    Journal: J Med Chem; 1997 Feb 14; 40(4):427-36. PubMed ID: 9046332.
    Abstract:
    A number of substituted imidazo[1,2-a]pyridines and related analogues were selected for analysis of their in vitro biochemical and in vivo gastric antisecretory activity using comparative molecular field analysis (CoMFA) and hypothetical active site lattice (HASL) methodologies. The training set of compounds selected included those that were also chosen for an extensive molecular modeling study initiated, using the active analog approach, to define the pharmacophore by means of which 1 and its analogues interact with the gastric proton pump enzyme, H+/K(+)-ATPase. Using either CoMFA or HASL, it was possible to identify an optimal alignment paradigm of the proposed bioactive conformation for this series to reasonably predict the in vitro H+/K(+)-ATPase inhibitory potency in the purified enzyme model and the in vivo intravenous gastric antisecretory activity for compounds outside of the training set. Furthermore, the steric and electrostatic effects suggested by these two independent methods and their influence on determining biological activity were consistent and complementary to each other.
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