Redox Potentials for Tetraplatin, Satraplatin, Its Derivatives, and Ascorbic Acid: A Computational Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F18%3A10384674" target="_blank" >RIV/00216208:11320/18:10384674 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.inorgchem.7b01894" target="_blank" >https://doi.org/10.1021/acs.inorgchem.7b01894</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.inorgchem.7b01894" target="_blank" >10.1021/acs.inorgchem.7b01894</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Redox Potentials for Tetraplatin, Satraplatin, Its Derivatives, and Ascorbic Acid: A Computational Study

Popis výsledku v původním jazyce

Redox potentials of the Pt(IV) complexes, such as satraplatin, tetraplatin, and several others, are determined at the density functional theory (DFT) level (with B3LYP, omega-B97XD, PBE1PBE, TPSSTPSS, M06-L, M11-L, and MN12-L functionals) and compared with post-Hartree-Fock methods MP2 and CCSD(T). Calculations are performed in water solution employing an implicit solvation model. The impact of replacement of a chloro ligand by a water molecule (hydration in the equatorial plane of the complexes) is also explored. Furthermore, an influence of solvent pH on the magnitude of the redox potentials is discussed for such hydrated complexes. The obtained results are compared with available experimental data leading to a root-mean-square deviation (RMSD) of ca. 0.23 V, using the CCSD(T)/6-31+G(d)/IEF-PCM/scaled-UAKS level. Distribution of the electron density is analyzed at the B3LYP/6-311++G(2df,2pd) level. Also, a correlation between binding energies of axial ligands and the redox potential is demonstrated. Since the Pt(IV) complexes are considered in the framework of anticancer treatment, possible reducing agents in bioenvironment are searched. From this reason, the reduction potential of different protonation states of ascorbic acid is also presented.

Název v anglickém jazyce

Redox Potentials for Tetraplatin, Satraplatin, Its Derivatives, and Ascorbic Acid: A Computational Study

Popis výsledku anglicky

Redox potentials of the Pt(IV) complexes, such as satraplatin, tetraplatin, and several others, are determined at the density functional theory (DFT) level (with B3LYP, omega-B97XD, PBE1PBE, TPSSTPSS, M06-L, M11-L, and MN12-L functionals) and compared with post-Hartree-Fock methods MP2 and CCSD(T). Calculations are performed in water solution employing an implicit solvation model. The impact of replacement of a chloro ligand by a water molecule (hydration in the equatorial plane of the complexes) is also explored. Furthermore, an influence of solvent pH on the magnitude of the redox potentials is discussed for such hydrated complexes. The obtained results are compared with available experimental data leading to a root-mean-square deviation (RMSD) of ca. 0.23 V, using the CCSD(T)/6-31+G(d)/IEF-PCM/scaled-UAKS level. Distribution of the electron density is analyzed at the B3LYP/6-311++G(2df,2pd) level. Also, a correlation between binding energies of axial ligands and the redox potential is demonstrated. Since the Pt(IV) complexes are considered in the framework of anticancer treatment, possible reducing agents in bioenvironment are searched. From this reason, the reduction potential of different protonation states of ascorbic acid is also presented.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/GA16-06240S" target="_blank" >GA16-06240S: Struktura a dynamika organokovových komplexů v biologickém prostředí.</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

—

Svazek periodika

57

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

951-962

Kód UT WoS článku

000424730800010

EID výsledku v databázi Scopus

2-s2.0-85041674212