Cisplatin Interaction with Cysteine and Methionine in Aqueous Solution: Computational DFT/PCM Study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F09%3A00206957" target="_blank" >RIV/00216208:11320/09:00206957 - isvavai.cz</a>
Alternative codes found
RIV/60076658:12110/09:00010197
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
Cisplatin Interaction with Cysteine and Methionine in Aqueous Solution: Computational DFT/PCM Study
Original language description
In this paper we explore cisplatin interactions with sulfur-containing amino acids in a polarizable continuum model. Two cisplatin hydrated complexes were considered as reactants (chloro complex, cis- [Pt(NH3)2Cl(H2O)] ; hydroxo complex, cis-[Pt(NH3)2(OH)(H2O)] ). We considered the following reaction mechanism: first step, substitution of the aqua ligand by amino acid; second step, dissociative chelate formation. For the optimized complex (at the B3LYP/6-31 G(d)/COSMO level), the energy profile was determined using the B3LYP/6-311 G(2df,2pd) level and two different PCM modelssCOSMO and UAKS/DPCM methods which were adapted for use on transition metal complexes. The results show thermodynamic preference for bonding by cysteine sulfur followed by the amino group nitrogen, methionine thioether sulfur, and carboxylgroup oxygen.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
—
Result continuities
Project
<a href="/en/project/IAA400550701" target="_blank" >IAA400550701: Struktura a dynamika v komplexech solvatovaných biomolekul</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
—
Volume of the periodical
2009
Issue of the periodical within the volume
113
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
—
UT code for WoS article
000263974900021
EID of the result in the Scopus database
—