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Preparation and Reactions of Sulfides02:26

Preparation and Reactions of Sulfides

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Sulfides are the sulfur analog of ethers, just as thiols are the sulfur analog of alcohol. Like ethers, sulfides also consist of two hydrocarbon groups bonded to the central sulfur atom. Depending upon the type of groups present, sulfides can be symmetrical or asymmetrical. Symmetrical sulfides can be prepared via an SN2 reaction between 2 equivalents of an alkyl halide and one equivalent of sodium sulfide.
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Thiols are prepared using the hydrosulfide anion as a nucleophile in a nucleophilic substitution reaction with alkyl halides. For instance, bromobutane reacts with sodium hydrosulfide to give butanethiol.
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Combining Non-reducing SDS-PAGE Analysis and Chemical Crosslinking to Detect Multimeric Complexes Stabilized by Disulfide Linkages in Mammalian Cells in Culture
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Computational Modeling of the Disulfide Cross-Linking Reaction.

Muhammad A Hagras1, Michael A Bellucci1,2, Gianpaolo Gobbo1,2

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

The Journal of Physical Chemistry. B
|October 28, 2020
PubMed
Summary
This summary is machine-generated.

Computational simulations reveal how disulfide cross-linking reactions occur with hydrogen peroxide (H2O2). The study details reaction pathways for cysteine residues and the role of water molecules in these crucial biological and industrial processes.

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Area of Science:

  • Biochemistry and Molecular Biology
  • Computational Chemistry

Background:

  • Disulfide cross-linking is a vital covalent bond in biological molecules, influencing protein stability, viral assembly, and folding.
  • Understanding disulfide bond formation is crucial for diverse biological functions and industrial applications.

Purpose of the Study:

  • To computationally simulate the reaction mechanism of disulfide cross-linking using hydrogen peroxide (H2O2).
  • To investigate the influence of cysteine pKa and solvent effects on the reaction pathways and energetic barriers.

Main Methods:

  • Integrated quantum mechanical/molecular mechanical (QM/MM) level of theory was employed for simulations in a water environment.
  • A benchmarking study using density functional theory (DFT) functionals and basis sets was performed to validate QM methods.
  • Analysis of solvent-assisted proton transfer and the role of water molecules in transition states.

Main Results:

  • Disulfide cross-linking with H2O2 can proceed via one-step or two-step pathways depending on cysteine pKa.
  • Sulfenic acid/sulfenate intermediates are formed and subsequently react with cysteine residues to yield the final product.
  • Solvent effects significantly influence energetic barriers, with specific water molecules playing key molecular roles.

Conclusions:

  • The study provides detailed insights into the complex reaction mechanisms of disulfide bond formation.
  • Computational modeling elucidates the pathways and factors governing disulfide cross-linking, aiding in understanding biological processes and chemical applications.