Parameterization and validation of a new force field for Pt(II) complexes of 2-(4 '-amino-2 '-hydroxyphenyl)benzothiazole
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F21%3A50017322" target="_blank" >RIV/62690094:18470/21:50017322 - isvavai.cz</a>
Výsledek na webu
<a href="https://onlinelibrary.wiley.com/doi/10.1002/qua.26525" target="_blank" >https://onlinelibrary.wiley.com/doi/10.1002/qua.26525</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/qua.26525" target="_blank" >10.1002/qua.26525</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Parameterization and validation of a new force field for Pt(II) complexes of 2-(4 '-amino-2 '-hydroxyphenyl)benzothiazole
Popis výsledku v původním jazyce
Understanding the ways of interaction of a drug with a biological target is crucial in the pharmacology field. One methodology that allows the simulation of new drugs under in vitro conditions is the classical molecular dynamics (MD) method. However, MD simulations in systems containing metallodrugs are challenging due to the lack of specific parameters found in the literature. In this work, we propose and model a new possible anticancer platinum(II) complex: cis-dichloro(2-aminomethylpyridine)platinum(II) bonded to 2-(4 '-amino-2 '-hydroxyphenyl)benzothiazole (AHBT). The developed model consists of a new set of AMBER force field parameters based on density functional theory (DFT) calculations. The extensive validation of the parameter set shows that it adequately describes the structural properties of the complex. Overall, we expect this work to contribute significantly to future MD simulations of Pt(II) complexes in biological targets that are still not well explored, mainly due to the few parameters found in the literature.
Název v anglickém jazyce
Parameterization and validation of a new force field for Pt(II) complexes of 2-(4 '-amino-2 '-hydroxyphenyl)benzothiazole
Popis výsledku anglicky
Understanding the ways of interaction of a drug with a biological target is crucial in the pharmacology field. One methodology that allows the simulation of new drugs under in vitro conditions is the classical molecular dynamics (MD) method. However, MD simulations in systems containing metallodrugs are challenging due to the lack of specific parameters found in the literature. In this work, we propose and model a new possible anticancer platinum(II) complex: cis-dichloro(2-aminomethylpyridine)platinum(II) bonded to 2-(4 '-amino-2 '-hydroxyphenyl)benzothiazole (AHBT). The developed model consists of a new set of AMBER force field parameters based on density functional theory (DFT) calculations. The extensive validation of the parameter set shows that it adequately describes the structural properties of the complex. Overall, we expect this work to contribute significantly to future MD simulations of Pt(II) complexes in biological targets that are still not well explored, mainly due to the few parameters found in the literature.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2021
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
International Journal of Quantum Chemistry
ISSN
0020-7608
e-ISSN
—
Svazek periodika
121
Číslo periodika v rámci svazku
6
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
10
Strana od-do
"Article Number: e26525"
Kód UT WoS článku
000585053100001
EID výsledku v databázi Scopus
2-s2.0-85096779800