A quantitative structure-activity analysis of the mutagenic and carcinogenic action of 43 structurally related heterocyclic compounds

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Abstract
Quantitative structure-activity relationships for the carcinogenicity and mutagenicity (against Salmonella typhimurium his - TA98, TA100 and TA1537 strains) of 43 structurally related heterocyclic compounds were formulated. The compounds investigated belong to the following two series of congeners: (a) benzo(thio)-pyranoquinolines and (b) benzo(thio)pyranoindoles. Their biologic activities were correlated with the following parameters: (a) the minimal topological difference (describing the fit of the considered molecules with a possible receptor, enzyme or DNA) and (b) the lipophilicity constants. The computed regression equations suggest that the structural requirements for carcinogenicity are different from those responsible for mutagenicity in the Ames test.