Abstracts

Chemistry

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Metalloporphyrins as versatile catalysis for oxidation reactions and oxidativeDNA cleavage

Article Abstract:

Synthetic metalloporphyrins prove to be highly versatile achiral and chiral oxidation catalysts for epoxidations, alkane hydroxylations, pollutant oxidations, DNA cleavage and analogous oxidation processes. Their development is spurred both by their ability to mimick heme-enzyme-mediated reactions and by the need for more efficient and selective oxygenation reactions involving oil derivatives. The survey notes that metalloporphyrin-mediated reactions cannot be rationalized in terms of a single mechanism but must take into account the contributions of the various reactant groups.

Usage, DNA, Porphyrins, Catalysis, Scission (Chemistry), Hydroxylation, Epoxy compounds

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Mechanism of oxidation reactions catalyzed by cytochrome P450 enzymes

Article Abstract:

The mechanistic proposals reflect the views of molecular chemists on cytochrome P450 enzymes. A selection of P450-catalyzed reactions is presented in detail in order to achieve a molecular view of the mechanisms of the catalytic cycles of the unique monooxygenases that are able to perform different reactions essential for the development of life.

Enzymes, Other Basic Organic Chemical Manufacturing, Chemical properties

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Theoretical perspectives on the structure and mechanism of cytochrome P450 enzymes

Article Abstract:

A detailed analysis of how the environment affects and modulates the electronic structure stability, and reactivity of the species in the P450 catalytic cycle is presented. The accuracy of the DFT and DFT/MM results is limited by the available functionals and the necessity to use rather small basis sets for the relatively large P450 systems.

Science & research, Density functionals, Density functional theory, Electron configuration

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