How Is a Metabolic Intermediate Formed in the Mechanism-Based Inactivation of Cytochrome P450 by Using 1,1-Dimethylhydrazine: Hydrogen Abstraction or Nitrogen Oxidation?

Catalytic mechanism of cytochrome P450 for N-methylhydroxylation of nicotine: reaction pathways and regioselectivity of the enzymatic nicotine oxidation

(2013) Dongmei Li et al.   DALTON TRANSACTIONS

Informatics confronts drug–drug interactions

(2013) Bethany Percha et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way

(2012) Wenzhen Lai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nitrogen Inversion Barriers Affect the N-Oxidation of Tertiary Alkylamines by Cytochromes P450

(2012) Patrik Rydberg et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Model and Mechanism: N-Hydroxylation of Primary Aromatic Amines by Cytochrome P450

(2012) Li Ji et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cytochrome P450 Monooxygenase-Catalyzed Ring Opening of the Bicyclic Amine, Nortropine: An Experimental and DFT Computational Study

(2012) Renata A. Kwiecień et al.   ChemCatChem

Understanding the mechanism of cytochrome P450 3A4: recent advances and remaining problems

(2012) Irina F. Sevrioukova et al.   DALTON TRANSACTIONS

Metabolic-intermediate complex formation with cytochrome P450: Theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate

(2012) Nikhil Taxak et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mechanism-Based Inactivation (MBI) of Cytochrome P450 Enzymes: Structure–Activity Relationships and Discovery Strategies To Mitigate Drug–Drug Interaction Risks

(2012) Suvi T. M. Orr et al.   JOURNAL OF MEDICINAL CHEMISTRY

Pivotal Role of Water in Terminating Enzymatic Function: A Density Functional Theory Study of the Mechanism-Based Inactivation of Cytochromes P450

(2012) Hajime Hirao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Blended hydrogen atom abstraction and proton-coupled electron transfer mechanisms of closed-shell molecules

(2012) Chunsen Li et al.   Chemical Science

Mechanistic insights into the bioactivation of phenacetin to reactive metabolites: A DFT study

(2012) Nikhil Taxak et al.   Computational and Theoretical Chemistry

Elucidation of the mechanism of N-demethylation catalyzed by cytochrome P450 monooxygenase is facilitated by exploiting nitrogen-15 heavy isotope effects

(2011) Renata A. Kwiecień et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Do Two Different Reaction Mechanisms Contribute to the Hydroxylation of Primary Amines by Cytochrome P450?

(2011) Patrik Rydberg et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Computational Evidence for α-Nitrosamino Radical as Initial Metabolite for Both the P450 Dealkylation and Denitrosation of Carcinogenic Nitrosamines

(2011) Li Ji et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Anilinic N-Oxides Support Cytochrome P450-Mediated N-Dealkylation through Hydrogen-Atom Transfer

(2010) Kenneth M. Roberts et al.   CHEMISTRY-A EUROPEAN JOURNAL

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

An Acyl Group Makes a Difference in the Reactivity Patterns of Cytochrome P450 CatalyzedN-Demethylation of SubstitutedN,N-Dimethylbenzamides—High Spin Selective Reactions

(2010) Yong Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Predicting Drug–Drug Interactions: An FDA Perspective

(2009) Lei Zhang et al.   AAPS Journal

Structure-based Drug Metabolism Predictions for Drug Design

(2009) Hao Sun et al.   Chemical Biology & Drug Design

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Oxidation of Tertiary Amines by Cytochrome P450-Kinetic Isotope Effect as a Spin-State Reactivity Probe

(2009) Chunsen Li et al.   CHEMISTRY-A EUROPEAN JOURNAL

Inhibition and induction of human cytochrome P450 enzymes: current status

(2008) Olavi Pelkonen et al.   ARCHIVES OF TOXICOLOGY

Drugs Behave as Substrates, Inhibitors and Inducers of Human Cytochrome P450 3A4

(2008) Shu-Feng Zhou   CURRENT DRUG METABOLISM

Mechanism-based inhibition of cytochrome P450 enzymes: An evaluation of early decision making in vitro approaches and drug–drug interaction prediction methods

(2008) Kenneth H. Grime et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Sulfoxide, Sulfur, and Nitrogen Oxidation and Dealkylation by Cytochrome P450

(2008) Patrik Rydberg et al.   Journal of Chemical Theory and Computation

Accurate Spin-State Energies for Iron Complexes

(2008) Marcel Swart   Journal of Chemical Theory and Computation

Quantum chemical studies for oxidation of morpholine by Cytochrome P450

(2008) A SHAIKH et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

First Half-Reaction Mechanism of Nitric Oxide Synthase: The Role of Proton and Oxygen Coupled Electron Transfer in the Reaction by Quantum Mechanics/Molecular Mechanics

(2008) Kyung-Bin Cho et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Is the Bound Substrate in Nitric Oxide Synthase Protonated or Neutral and What Is the Active Oxidant that Performs Substrate Hydroxylation?

(2008) Sam P. de Visser et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Antituberculosis drug-induced hepatotoxicity: Concise up-to-date review

(2007) Alma Tostmann et al.   JOURNAL OF GASTROENTEROLOGY AND HEPATOLOGY