Structure-activity correlations for a series of antiallergy agents. Oxanilic, quinaldic, and benzopyran-2-carboxylic acids

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Abstract
Hartree-Fock SCF [self consistent filed] calculations with the molecular fragment technique were performed on several drugs which exhibit activity in the rat passive cutaneous anaphylaxis (PCA) assay. Representative molecules of the following types were included in the series: oxanilic acids, 1,4-dihydro-4-oxoquinaldic acids and 4-oxo-4H-1-benzopyran-2-carboxylic acids. A quantitative relationship was established between the observed biological activity and an electronic index obtained from the calculations. The correlation was rationalized in terms of charge-transfer stabilization of the drug-receptor complex.