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

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.