Structural basis of the mutagenicity of heterocyclic amines formed during the cooking processes.

Abstract:

:A data base consisting of 61 heterocyclic amines formed during food preparation and their des-amino analogs were subjected to structure-activity analysis using the CASE method, a structural activity relational expert system. The program identified the major structural determinants associated with mutagenic activity or lack thereof. The structures identified as contributing to the probability of activity as well as those associated with mutagenic potency were highly predictive of molecules not in the learning set. The major structural determinant, the aromatic amino moiety, and quantum mechanical calculations revealed that the mutagenic potency associated with this functionality derived from their contribution to the energy of the Lowest Unoccupied Molecular Orbital (LUMO).

journal_name

Environ Mol Mutagen

authors

Zhang YP,Klopman G,Rosenkranz HS

doi

10.1002/em.2850210114

subject

Has Abstract

pub_date

1993-01-01 00:00:00

pages

100-15

issue

1

eissn

0893-6692

issn

1098-2280

journal_volume

21

pub_type

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