Investigation and molecular dynamic study of polymeric encapsulation of anticancer drug doxorubicin as drug delivery systems

In this study, Molecular dynamics (MD) simulations were used to investigate the dynamics of doxorubicinanticancer drug poly (ethylene glycol)/ Polysaccharide system. Process conditions were performed in anaqueous environment at human body temperature (۳۱۰ K) and physiological pH level of ۷.۴. All simulationswere performed by GROMACS ۵.۰.۷, and the time-step was ۲ fs. In all system, number of polymeric systemand DOX molecules with different charge fractions were randomly solvated in a box include TIP۳P watermolecules. The particle mesh Ewald (PME) method was utalized to calculate the long-range electrostaticinteraction. The cut-off was ۱.۲ nm and in all system, the MD simullation was carried out in the NPTensemble. We investigated different polymer chain length (۳, ۵ and ۷) in diffrent concentration. The resultshowed that the polymer chain length impact on DOX loading. The PEG-DOX system illustrated thatinteractions increased as the PEG chain length increase.

کلیدواژه ها:

Anticancer drug ، Doxorubicin ، Molecular dynamics simulations ، MD ، Polymer