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Pregled bibliografske jedinice broj: 614877

Binding of cadmium dication to glutathione facilitates cysteine -SH deprotonation: A computational DFT study

Glušič, Martina; Stare, Jernej; Grdadolnik, Jože; Vianello, Robert
Binding of cadmium dication to glutathione facilitates cysteine -SH deprotonation: A computational DFT study // Journal of inorganic biochemistry, 119 (2013), 90-94 doi:10.1016/j.jinorgbio.2012.11.004 (međunarodna recenzija, članak, znanstveni)

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Naslov
Binding of cadmium dication to glutathione facilitates cysteine -SH deprotonation: A computational DFT study

Autori
Glušič, Martina ; Stare, Jernej ; Grdadolnik, Jože ; Vianello, Robert

Izvornik
Journal of inorganic biochemistry (0162-0134) 119 (2013); 90-94

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
cadmium detoxification; computational chemistry; density functional theory; metal ion affinity; sSolvent effects

Sažetak
Density functional theory calculations were employed to investigate the nature of binding between the physiological form of glutathione (GSH) and cadmium dication (Cd2+) in aqueous solution. The results revealed that, upon complexation, the cysteine -SH group gets deprotonated by the neighboring glycine carboxylate, reverting the latter to its unionized form, with not enough nucleophilicity to coordinate Cd2+. This proton transfer is facilitated by the formation of favorable Cd2+\S- coordination, which reduces cysteine pKa(SH) value by around 18 pKa units, and produces adduct in which GSH interacts with Cd2+ only through the cysteine thiolate anion and the ionized glutamine carboxylic group. Subsequent deprotonation of the glycine -COOH moiety to the bulk solvent yields a system 9.4 kcal mol-1 higher in energy, which makes this process unfeasible. We found our results to be fully consistent with vibrational and NMR spectroscopic measurements reported earlier.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Projekti:
098-0982933-2932 - Broenstedove i Lewisove kiseline i baze u kemiji i biokemiji (Vianello, Robert, MZOS ) ( CroRIS)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Robert Vianello (autor)

Poveznice na cjeloviti tekst rada:

doi www.sciencedirect.com dx.doi.org

Citiraj ovu publikaciju:

Glušič, Martina; Stare, Jernej; Grdadolnik, Jože; Vianello, Robert
Binding of cadmium dication to glutathione facilitates cysteine -SH deprotonation: A computational DFT study // Journal of inorganic biochemistry, 119 (2013), 90-94 doi:10.1016/j.jinorgbio.2012.11.004 (međunarodna recenzija, članak, znanstveni)
Glušič, M., Stare, J., Grdadolnik, J. & Vianello, R. (2013) Binding of cadmium dication to glutathione facilitates cysteine -SH deprotonation: A computational DFT study. Journal of inorganic biochemistry, 119, 90-94 doi:10.1016/j.jinorgbio.2012.11.004.
@article{article, author = {Glu\v{s}i\v{c}, Martina and Stare, Jernej and Grdadolnik, Jo\v{z}e and Vianello, Robert}, year = {2013}, pages = {90-94}, DOI = {10.1016/j.jinorgbio.2012.11.004}, keywords = {cadmium detoxification, computational chemistry, density functional theory, metal ion affinity, sSolvent effects}, journal = {Journal of inorganic biochemistry}, doi = {10.1016/j.jinorgbio.2012.11.004}, volume = {119}, issn = {0162-0134}, title = {Binding of cadmium dication to glutathione facilitates cysteine -SH deprotonation: A computational DFT study}, keyword = {cadmium detoxification, computational chemistry, density functional theory, metal ion affinity, sSolvent effects} }
@article{article, author = {Glu\v{s}i\v{c}, Martina and Stare, Jernej and Grdadolnik, Jo\v{z}e and Vianello, Robert}, year = {2013}, pages = {90-94}, DOI = {10.1016/j.jinorgbio.2012.11.004}, keywords = {cadmium detoxification, computational chemistry, density functional theory, metal ion affinity, sSolvent effects}, journal = {Journal of inorganic biochemistry}, doi = {10.1016/j.jinorgbio.2012.11.004}, volume = {119}, issn = {0162-0134}, title = {Binding of cadmium dication to glutathione facilitates cysteine -SH deprotonation: A computational DFT study}, keyword = {cadmium detoxification, computational chemistry, density functional theory, metal ion affinity, sSolvent effects} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE

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