Abstract
A review of the use of theoretical calculations in the study of several aspects of chemical carcinogenesis mechanisms is presented. Particular emphasis is placed on the study of some important reaction mechanisms, such as the decomposition of N-nitrosamines, and the study of some enzyme inhibitors, such as those for poly(ADP-ribose). The calculations described use both semiempirical and ab initio methods, and the most extensive ones reported have been carried out on an SCS-40 mini supercomputer. Finally, some recent exciting work is presented on the calculation of molecular electrostatic potential maps for a new and novel class of anticancer drugs, the flavone-acetic acids, and the prediction of some potential new compounds that are currently being synthesized.
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