Literature DB >> 21597638

Transition states for cysteine redox processes modeled by DFT and solvent-assisted proton exchange.

Craig A Bayse1.   

Abstract

Oxidation and disulfide coupling of cysteine, processes central to oxidative stress and biochemical signaling, are modeled using DFT and solvent-assisted proton exchange, a method of microsolvation. Calculated barriers are consistent with experimental kinetics and observed product ratios and suggest a dependence on the polarity of the surrounding medium.

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Year:  2011        PMID： 21597638     DOI： 10.1039/c1ob05497j

Source DB:  PubMed          Journal:  Org Biomol Chem        ISSN： 1477-0520            Impact factor:   3.876


  7 in total

1.  Molecular basis of the mechanism of thiol oxidation by hydrogen peroxide in aqueous solution: challenging the SN2 paradigm.

Authors:  Ari Zeida; Ryan Babbush; Mariano C González Lebrero; Madia Trujillo; Rafael Radi; Darío A Estrin
Journal:  Chem Res Toxicol       Date:  2012-02-16       Impact factor: 3.739

2.  Computational study of the hydrogen peroxide scavenging mechanism of allyl methyl disulfide, an antioxidant compound from garlic.

Authors:  Esteban G Vega-Hissi; Matias F Andrada; Mario G Díaz; Juan C Garro Martinez
Journal:  Mol Divers       Date:  2019-02-12       Impact factor: 2.943

Review 3.  Thiol redox biochemistry: insights from computer simulations.

Authors:  Ari Zeida; Carlos M Guardia; Pablo Lichtig; Laura L Perissinotti; Lucas A Defelipe; Adrián Turjanski; Rafael Radi; Madia Trujillo; Darío A Estrin
Journal:  Biophys Rev       Date:  2014-01-09

Review 4.  Cysteine Oxidation in Proteins: Structure, Biophysics, and Simulation.

Authors:  Diego Garrido Ruiz; Angelica Sandoval-Perez; Amith Vikram Rangarajan; Emma L Gunderson; Matthew P Jacobson
Journal:  Biochemistry       Date:  2022-09-26       Impact factor: 3.321

5.  How solvent determines the molecular reactive conformation and the selectivity: Solvation spheres and energy.

Authors:  Joseelyne Hernández-Lima; Karla Ramírez-Gualito; Beatriz Quiroz-García; Ana Luisa Silva-Portillo; Ernesto Carrillo-Nava; Fernando Cortés-Guzmán
Journal:  Front Chem       Date:  2022-09-29       Impact factor: 5.545

6.  Selenoxide Elimination Triggers Enamine Hydrolysis to Primary and Secondary Amines: A Combined Experimental and Theoretical Investigation.

Authors:  Giovanni Ribaudo; Marco Bortoli; Erika Oselladore; Alberto Ongaro; Alessandra Gianoncelli; Giuseppe Zagotto; Laura Orian
Journal:  Molecules       Date:  2021-05-08       Impact factor: 4.411

7.  Effect of Methylmercury Binding on the Peroxide-Reducing Potential of Cysteine and Selenocysteine.

Authors:  Andrea Madabeni; Pablo A Nogara; Marco Bortoli; João B T Rocha; Laura Orian
Journal:  Inorg Chem       Date:  2021-02-15       Impact factor: 5.165
  7 in total

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