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- W1965540871 abstract "To obtain chemical clues on the process of bioactivation by cytochromes P450 1A1 and 1B1, some QSAR studies were carried out based on cellular experiments of the metabolic activation of polycyclic aromatic hydrocarbons and heterocyclic aromatic compounds by those enzymes. Firstly, the 3D structures of cytochromes 1A1 and 1B1 were built using homology modelling with a cytochrome 1A2 template. Using these structures, 32 ligands including heterocyclic aromatic compounds, polycyclic aromatic hydrocarbons and corresponding diols, were docked with LigandFit and CDOCKER algorithms. Binding mode analysis highlighted the importance of hydrophobic interactions and the hydrogen bonding network between cytochrome amino acids and docked molecules. Finally, for each enzyme, multilinear regression and artificial neural network QSAR models were developed and compared. These statistical models highlighted the importance of electronic, structural and energetic descriptors in metabolic activation process, and could be used for virtual screening of ligand databases. In the case of P450 1A1, the best model was obtained with artificial neural network analysis and gave an r 2 of 0.66 and an external prediction of 0.73. Concerning P450 1B1, artificial neural network analysis gave a much more robust model, associated with an r 2 value of 0.73 and an external prediction of 0.59." @default.
- W1965540871 created "2016-06-24" @default.
- W1965540871 creator A5022941930 @default.
- W1965540871 creator A5053026300 @default.
- W1965540871 creator A5071933189 @default.
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- W1965540871 date "2012-01-01" @default.
- W1965540871 modified "2023-09-27" @default.
- W1965540871 title "Docking and QSAR comparative studies of polycyclic aromatic hydrocarbons and other procarcinogen interactions with cytochromes P450 1A1 and 1B1" @default.
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- W1965540871 cites W1505394602 @default.
- W1965540871 cites W1518095282 @default.
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- W1965540871 cites W1974245165 @default.
- W1965540871 cites W1974439959 @default.
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- W1965540871 cites W1977444218 @default.
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- W1965540871 cites W1978402738 @default.
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- W1965540871 cites W2021232512 @default.
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- W1965540871 doi "https://doi.org/10.1080/1062936x.2011.636380" @default.
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