Theoretical quantitative structure–activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes
[Display omitted] Theoretical descriptors obtained from quantum mechanical calculations on isolated ligands in different media and molecular dynamics simulations of ligand–enzyme complexes have been used to obtain a quantitative rationalization of the inhibition of CYP1A2 and CYP1A2 by three series...
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| Published in | Bioorganic & medicinal chemistry Vol. 13; no. 14; pp. 4366 - 4374 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
Oxford
Elsevier Ltd
15.07.2005
Elsevier Science |
| Subjects | |
| Online Access | Get full text |
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| Abstract | [Display omitted]
Theoretical descriptors obtained from quantum mechanical calculations on isolated ligands in different media and molecular dynamics simulations of ligand–enzyme complexes have been used to obtain a quantitative rationalization of the inhibition of CYP1A2 and CYP1A2 by three series of flavonoids. Predictive models obtained through one-descriptor QSAR studies and mechanistic explanations have been obtained for recognition and selectivity. |
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| AbstractList | Theoretical descriptors obtained from quantum mechanical calculations on isolated ligands in different media and molecular dynamics simulations of ligand-enzyme complexes have been used to obtain a quantitative rationalization of the inhibition of CYP1A2 and CYP1A2 by three series of flavonoids. Predictive models obtained through one-descriptor QSAR studies and mechanistic explanations have been obtained for recognition and selectivity. [Display omitted] Theoretical descriptors obtained from quantum mechanical calculations on isolated ligands in different media and molecular dynamics simulations of ligand–enzyme complexes have been used to obtain a quantitative rationalization of the inhibition of CYP1A2 and CYP1A2 by three series of flavonoids. Predictive models obtained through one-descriptor QSAR studies and mechanistic explanations have been obtained for recognition and selectivity. |
| Author | Ramos, M. João Menziani, M.C. Iori, F. Fonseca, R. da |
| Author_xml | – sequence: 1 givenname: F. surname: Iori fullname: Iori, F. organization: Dipartamento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy – sequence: 2 givenname: R. da surname: Fonseca fullname: Fonseca, R. da organization: Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, 4169–007 Porto, Portugal – sequence: 3 givenname: M. João surname: Ramos fullname: Ramos, M. João organization: Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, 4169–007 Porto, Portugal – sequence: 4 givenname: M.C. surname: Menziani fullname: Menziani, M.C. email: menziani@unimo.it organization: Dipartamento di Chimica, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy |
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| Cites_doi | 10.1163/156856003321547112 10.1021/jm021104i 10.1016/S0006-2952(97)00644-8 10.1093/nar/22.22.4673 10.1016/0167-4838(94)90252-6 10.1016/S0278-6915(01)00125-9 10.1002/1521-3838(200006)19:3<257::AID-QSAR257>3.0.CO;2-2 10.1126/science.1853201 10.1002/qua.560300745 10.1080/00268970310001603112 10.1080/0049825021000048791 10.1038/sj.bjp.0704711 10.1016/S0009-2797(01)00285-X 10.1006/jmbi.1996.0897 10.1016/j.abb.2003.12.040 10.1080/00268977700102571 10.1016/S0968-0896(99)00194-7 10.1038/nature01862 10.1002/jcc.540040211 10.1016/0263-7855(90)80070-V 10.1080/07391102.2002.10506831 10.1016/S0300-483X(99)00207-3 10.1006/jmbi.1993.1626 10.1016/S0027-5107(01)00073-2 10.1002/prot.340190108 10.3109/03602539709037591 10.1023/A:1008187802746 10.1016/S0024-3205(98)00323-3 10.1021/bi990142+ 10.1107/S0021889892009944 |
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| Keywords | Unspecific monooxygenase Enzyme Isozyme Ligand Cytochrome P450 Molecular dynamics method Prediction Theoretical study Inhibitor enzyme complex Binding site Selectivity Flavonoid Modeling Flavanone derivatives Structure activity relation Molecular model Flavone derivatives Drug-metabolizing enzyme Oxidoreductases |
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Theoretical descriptors obtained from quantum mechanical calculations on isolated ligands in different media and molecular dynamics... Theoretical descriptors obtained from quantum mechanical calculations on isolated ligands in different media and molecular dynamics simulations of... |
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| SubjectTerms | Binding Sites Biological and medical sciences Cytochrome P-450 CYP1A1 - metabolism Cytochrome P-450 CYP1A2 - metabolism Flavones - metabolism Humans Ligands Medical sciences Miscellaneous Models, Molecular Pharmacology. Drug treatments Structure-Activity Relationship |
| Title | Theoretical quantitative structure–activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes |
| URI | https://dx.doi.org/10.1016/j.bmc.2005.04.066 https://www.ncbi.nlm.nih.gov/pubmed/15914008 https://search.proquest.com/docview/67927297 |
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