| Molecular orbital calculations and quantitative structure-activity relationships for some polyaromatic hydrocarbons. | |
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MedLine Citation:
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PMID: 3433804 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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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. |
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Authors:
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D F Lewis |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Xenobiotica; the fate of foreign compounds in biological systems Volume: 17 ISSN: 0049-8254 ISO Abbreviation: Xenobiotica Publication Date: 1987 Nov |
Date Detail:
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Created Date: 1988-03-04 Completed Date: 1988-03-04 Revised Date: 2008-11-21 |
Medline Journal Info:
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Nlm Unique ID: 1306665 Medline TA: Xenobiotica Country: ENGLAND |
Other Details:
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Languages: eng Pagination: 1351-61 Citation Subset: IM |
Affiliation:
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Department of Biochemistry, University of Surrey, Guildford, England. |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Aryl Hydrocarbon Hydroxylases
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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:
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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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