TY - JOUR

T1 - Investigation of the Behavior of Dioxadet Molecules in Water by Molecular Dynamics Simulation

AU - Yakush, E. A.

AU - Kim, A. V.

AU - Medvedev, N. N.

N1 - The authors acknowledge the core funding from the Russian Federal Ministry of Science and Higher Education (FWGF-2021-0002).

PY - 2024/2

Y1 - 2024/2

N2 - The behavior of dioxadet molecules in water is studied by molecular dynamics simulation. This substance has anticancer properties and is used in clinical practice. However, its properties have not yet been studied at the molecular level. This paper presents the first attempt at such a study. The dioxadet molecule was parametrized using various available services: ATB and SwissParam, as well as AmberTools in the standard form and with the use of additional quantum-chemical calculations. The obtained models are compared with each other. The number of hydrogen bonds of the molecule with water is calculated and hydrated water is analyzed. It is shown that the dioxadet molecules in water tend to be associated. All the models obtained show similar properties, but the quantitative characteristics differ noticeably. Further research is needed to select the best model. Molecule topology files are available for use.

AB - The behavior of dioxadet molecules in water is studied by molecular dynamics simulation. This substance has anticancer properties and is used in clinical practice. However, its properties have not yet been studied at the molecular level. This paper presents the first attempt at such a study. The dioxadet molecule was parametrized using various available services: ATB and SwissParam, as well as AmberTools in the standard form and with the use of additional quantum-chemical calculations. The obtained models are compared with each other. The number of hydrogen bonds of the molecule with water is calculated and hydrated water is analyzed. It is shown that the dioxadet molecules in water tend to be associated. All the models obtained show similar properties, but the quantitative characteristics differ noticeably. Further research is needed to select the best model. Molecule topology files are available for use.

KW - aqueous solution

KW - dioxadet

KW - molecular dynamics simulation

KW - molecular parametrization

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85189556657&origin=inward&txGid=159e583696da93e7b8c09c2bf79a02a0

UR - https://www.webofscience.com/wos/woscc/full-record/WOS:001197827200013

UR - https://www.mendeley.com/catalogue/c01d511a-dceb-3636-8199-a12c66df074f/

U2 - 10.1134/S199079312401038X

DO - 10.1134/S199079312401038X

M3 - Article

VL - 18

SP - 252

EP - 257

JO - Russian Journal of Physical Chemistry B

JF - Russian Journal of Physical Chemistry B

SN - 1990-7931

IS - 1

ER -