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Mathematics of Operations Research. Cytochrome Pmediated pulmonary metabolism of carcinogens: The electrostatic potential maps were calculated with DelPhi version 5. Results and discussion The statistical parameters of the standard CoMFA model were constructed using rigid body alignment with all charges assigned to the molecules. Antimutagenic activity of anthocyanins isolated from Aronia melanocarpa fruits. C Electrostatic maps are colored in blue for positively charged areas with increased activity and red ones for negatively charged areas.

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Results from the three-dimensional quantitative structure—activity relationship analysis for the training dataset.

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Mathematics of Operations Research. Energetics of heterotropic cooperativity between alpha-naphthoflavone and testosterone binding to CYP3A4. The hydrogen bond interaction between Pro and the hydroxyl group on the cyanidin B ring was also considered to contribute to the increased binding affinity. The antimutagenic activity of anthocyanidins was earlier established by Gasiorowski et al, whose results revealed that these compounds, isolated from the fruit of Aronia melanocarpasufficiently inhibit the mutagenic activity of benzo a pyrene and 2-aminofluorene in the Ames test. Finally, we emphasize the importance of structure—activity relationship models in the development of CYP inhibitors. Ligands are colored according to their atom types.

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Table 4 Predicted binding affinities for anthocyanin derivatives. These enzymes are involved in the detoxification of not only endogenous molecules, but also various exogenous substances, such as biogenic amines, 1 cytostatic agents, 2 and steroids. Interestingly, the large red area was located at the 4-hydroxyphenyl part of the molecule, indicating only minor contribution to the inhibition effect due to its conformational flexibility. A Predicted and experimental pK i values from the comparative molecular similarity index analysis model correlated with each other by linear regression analysis. Mathematics of Operations Research. Abstract The cytochrome P CYP 3A4 enzyme affects the metabolism of most drug-like substances, and its inhibition may influence drug safety.

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