Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations
| Autor: | Hector Martinez-Seara, Jana Hladilkova, Elise Duboué-Dijon, Pavel Coufal, Pauline Delcroix, Tomáš Křížek, Pavel Jungwirth |
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| Přispěvatelé: | Laboratoire de biochimie théorique [Paris] (LBT (UPR_9080)), Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)-Institut de biologie physico-chimique (IBPC (FR_550)), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences (IOCB / CAS), Czech Academy of Sciences [Prague] (CAS), Lund University [Lund], Charles University [Prague] (CU), Université Paris Diderot - Paris 7 (UPD7)-Institut de biologie physico-chimique (IBPC), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Institute of Organic Chemistry and Biochemistry [Praha], Czech Academy of Sciences [Prague] (ASCR), Charles University [Prague] |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Cations
Divalent Salt (chemistry) Protonation 02 engineering and technology Molecular Dynamics Simulation 010402 general chemistry 01 natural sciences Divalent Molecular dynamics chemistry.chemical_compound Capillary electrophoresis Materials Chemistry Humans Insulin Magnesium Carboxylate Physical and Theoretical Chemistry [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry Molecular Biology/Biochemistry [q-bio.BM] chemistry.chemical_classification Aqueous solution Electrophoresis Capillary Water Hydrogen-Ion Concentration 021001 nanoscience & nanotechnology 0104 chemical sciences Surfaces Coatings and Films [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry Molecular Biology/Biomolecules [q-bio.BM] [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Crystallography Electrophoresis Zinc chemistry Calcium 0210 nano-technology Protein Binding |
| Zdroj: | Journal of Physical Chemistry B Journal of Physical Chemistry B, American Chemical Society, 2018, 122 (21), pp.5640-5648. ⟨10.1021/acs.jpcb.7b12097⟩ |
| ISSN: | 1520-6106 1520-5207 |
| DOI: | 10.1021/acs.jpcb.7b12097⟩ |
| Popis: | International audience; In the present study, we characterize the binding of divalent cations to insulin in aqueous salt solutions by means of capillary electrophoresis and molecular dynamics simulations. The results show a strong pH dependence. At low pH, at which all the carboxylate groups are protonated and the protein has an overall positive charge, all the cations exhibit only weak and rather unspecific interactions with insulin. In contrast, at close to neutral pH, when all the carboxylate groups are deprotonated and negatively charged, the charge-neutralizing effect of magnesium, calcium, and zinc, in particular, on the electrophoretic mobility of insulin is significant. This is also reflected in the results of molecular dynamics simulations showing accumulation of cations at the protein surface, which becomes smaller in magnitude upon effective inclusion of electronic polarization via charge rescaling. |
| Databáze: | OpenAIRE |
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