Premium
QSAR and Mechanistic studies on the genotoxic compounds including environmental effects
Author(s) -
Miertuš S.,
Frecer V.,
Májeková M.
Publication year - 1989
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560350109
Subject(s) - quantitative structure–activity relationship , chemistry , carcinogen , computational biology , biochemical engineering , computational chemistry , biochemistry , biology , stereochemistry , engineering
The effects of a proximate condensed environment as the solvent and cellular structured patterns (biopolymers, membranes, etc.) play an important role in determination of the courses of molecular processes in biology. We present here the background of methods developed for such an environmental effects estimation combining the continuum and discrete models. Their applications within theoretical studies into the mechanisms of carcinogenic action of alkylating N ‐nitrosocompounds are shown. The results given cover four different areas, namely the quantitative structure‐activity relationship, mechanistic studies into their metabolic activation reactions, interactions of the ultimate carcinogens with DNA, and finally their genetic consequences.