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Theoretical quantitative structure-activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes

Title
Theoretical quantitative structure-activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes
Type
Article in International Scientific Journal
Year
2005
Authors
Iori, F
(Author)
Other
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da Fonseca, R
(Author)
Other
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Ramos, MJ
(Author)
FCUP
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Menziani, MC
(Author)
Other
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Journal
Vol. 13
Pages: 4366-4374
ISSN: 0968-0896
Publisher: Elsevier
Scientific classification
FOS: Natural sciences > Chemical sciences
Other information
Authenticus ID: P-000-2BT
Abstract (EN): 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.
Language: English
Type (Professor's evaluation): Scientific
No. of pages: 9
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