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Mutagenic activation of environmental carcinogens by microsomes of gastric mucosa with intestinal metaplasia. Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: B Steric maps are colored in green for steric bulk areas with an increased activity and yellow ones, where steric bulk will likely to lead to a decrease in activity. 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. Crystal structure of human cytochrome P 2C9 with bound warfarin. The non-crossvalidated regression value showed a conventional r 2 of 0.

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The comparative molecular similarity index analysis maps are shown in respect to pelargonidin as a reference molecule.

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Two-dimensional interaction maps showing important amino acid residues playing a role in binding of pelargonidin A and cyanidin B molecules to cytochrome P 3A4. Energy minimization was performed using the Tripos force-field 2324 with a distance-dependent conjugate gradient algorithm. Red and blue colors are depicted for negative and positive electrostatic potentials; while zero potential is in white. The compounds were divided into a training dataset compounds 1—12, Figure 1 and test dataset compounds 13—16, Figure 2 using a random selection method that is part of the Strike 1. Bioorg Med Chem Lett. Consequently, a model with r 2 of 0. Roles of cytochromes P 1A2 and 3A4 in the oxidation of estradiol and estrone in human liver microsomes.

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Red and blue colors are depicted for negative and positive electrostatic potentials; while zero potential is in white. The electrostatic potential maps were calculated with DelPhi version 5. The minimum gradient of 0. Nicotine and 4- methylnitrosamino 3-pyridyl butanone binding and access channel in human cytochrome P 2A6 and 2A13 enzymes. Articles from Advances and Applications in Bioinformatics and Chemistry: 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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