New features in the catalytic cycle of cytochrome P450 during the formation of Compound I from Compound 0

Article Abstract:

Density functional theory (DFT) is applied to the dark section of the catalytic cycle of the enzyme cytochrome P450, namely, the formation of the active species, Compound I (Cpd I) from the ferric-hydroperoxide species (Cpd 0) by a protonation-assisted mechanism. The DFT model calculations show that Cpd I is not formed spontaneously from Cpd 0 by direct protonation, nor is the process very exothermic.

Density functionals, Density functional theory, Properties

---

NR transfer reactivity of azo-compound I of P450. How does the nitrogen substituent tune the reactivity of the species toward C-H and C=C activation

Article Abstract:

The electronic structures and reactivity patterns of azo-compound I species (RN-Cpd I) were studied by comparison to O-Cpd I (cytochrome P450). Results show that the RN-Cpd I species are capable of C=C aziridination and C-H amidation in a two-state mechanism similar to that of O-CPd I.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Palladium, Electric properties, Chemical reactions, Carbon compounds

---

QM/MM study of the active species of the human cytochrome P450 3A4, and the influence thereof of the multiple substrate binding

Article Abstract:

The studies which demonstrate the impact of binding two molecules of diazepam on the properties of human cytochrome P450 3A4 (CYP3A4) regulated by high-valent iron-oxo species (Cpd I) is reported.

Science & research, Research, Quantum theory, Quantum mechanics, Chemical properties, Diazepam

Similar abstracts:

• Abstracts: The role of surface deconstruction in the autocatalytic decomposition of formate and acetate on Ni(110) . Compensation effect in the hydrogenation/dehydrogenation kinetics of metal hydrides
• Abstracts: New aspects of the electroadsorption of ethyl xanthate on copper electrodes. Electrosynthesis of Cu-Se films on copper electrodes in alkaline media: A voltammetric, electrochemical quartz crystal microbalance and I/t transient study
• Abstracts: Influence of base electrolytes on the electrodeposition of iron onto a silicon surface. Au nanoparticles prepared by physical method on Si and sapphire substrates for biosensor applications
• Abstracts: New insights into the origin of visible light photocatalytic activity of nitrogen-doped and oxygen-deficient anatase TiO2
• Abstracts: New insights on the photophysical behavior of PRODAN in anionic and cationic reverse micelles: From which state or states does it emit?

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.