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

✍ Scribed by Ying Ping Zhang; Gilles Klopman; Herbert S. Rosenkranz

• Publisher: John Wiley and Sons
• Year: 1993
• Tongue: English
• Weight: 873 KB
• Volume: 21
• Category: Article
• ISSN: 0893-6692
• DOI: 10.1002/em.2850210114

✦ Synopsis

Adata base consisting of 61 heterocyclic amines formed during food preparation and their desamino analogs were subjected to structure-activity analysis using the CASE method, a structural activity relational expert system. The program identified the maior 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 maior 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). I D 1993 Wiley-Liss, Inc.