Abstract:
:For a group of nine hydrocarbon and halogenated hydrocarbon epoxides, there is shown to be a good correlation between their abilities to inhibit epoxide hydrase and the quantity Vmin /Es, where Vmin is the most negative value of the molecule's electrostatic potential in the neighborhood of the epoxide oxygen and Es is a factor that takes account of steric effects. It is also demonstrated that carcinogenicity, for thirteen epoxides, appears to be associated with Vmin having a relatively large negative value. On this basis, several other epoxides are predicted to be carcinogenic. The electrostatic potentials used in developing these relationships have been computed by an ab initio self-consistent-field molecular orbital procedure, using optimized molecular geometries.
journal_name
Carcinogenesisjournal_title
Carcinogenesisauthors
Politzer P,Laurence PRdoi
10.1093/carcin/5.6.845subject
Has Abstractpub_date
1984-06-01 00:00:00pages
845-8issue
6eissn
0143-3334issn
1460-2180journal_volume
5pub_type
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