Parameterization and validation of a new force field for Pt(II) complexes of 2-(4 '-amino-2 '-hydroxyphenyl)benzothiazole
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Parameterization and validation of a new force field for Pt(II) complexes of 2-(4 '-amino-2 '-hydroxyphenyl)benzothiazole
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Quantum Chemistry
ISSN
0020-7608
e-ISSN
—
Volume of the periodical
121
Issue of the periodical within the volume
6
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
"Article Number: e26525"
UT code for WoS article
000585053100001
EID of the result in the Scopus database
2-s2.0-85096779800