Document Detail


Molecular orbital calculations and quantitative structure-activity relationships for some polyaromatic hydrocarbons.
MedLine Citation:
PMID:  3433804     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
1. Correlations between biological activity and electronic structure for 7 polyaromatic hydrocarbons are reported. 2. Molecular orbital (MO) calculations by the MINDO/3 method indicate that the hydrophobic parameter, log P (the logarithm of the octanol/water partition coefficient) exhibits a parallelism with total electrophilic superdelocalizability, and a similar relationship is shown with protein binding. 3. Inhibition of dimethylnitrosamine (DMN) demethylase activity is linearly related to total nucleophilic superdelocalizability, and other correlations are shown with mutagenicity and benzo[a]pyrene hydroxylase (AHH) activity.
Authors:
D F Lewis
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Xenobiotica; the fate of foreign compounds in biological systems     Volume:  17     ISSN:  0049-8254     ISO Abbreviation:  Xenobiotica     Publication Date:  1987 Nov 
Date Detail:
Created Date:  1988-03-04     Completed Date:  1988-03-04     Revised Date:  2008-11-21    
Medline Journal Info:
Nlm Unique ID:  1306665     Medline TA:  Xenobiotica     Country:  ENGLAND    
Other Details:
Languages:  eng     Pagination:  1351-61     Citation Subset:  IM    
Affiliation:
Department of Biochemistry, University of Surrey, Guildford, England.
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MeSH Terms
Descriptor/Qualifier:
Aryl Hydrocarbon Hydroxylases / metabolism
Chemistry, Physical
Cytochrome P-450 CYP2E1
Molecular Conformation
Oxidoreductases, N-Demethylating / metabolism
Physicochemical Phenomena
Polycyclic Compounds / analysis*
Serum Albumin / analysis,  metabolism
Structure-Activity Relationship
Chemical
Reg. No./Substance:
0/Polycyclic Compounds; 0/Serum Albumin; EC 1.14.14.1/Aryl Hydrocarbon Hydroxylases; EC 1.14.14.1/Cytochrome P-450 CYP2E1; EC 1.5.-/Oxidoreductases, N-Demethylating

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