1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
Investigation and molecular dynamic study of polymeric encapsulation of anticancer drug doxorubicin as drug delivery systems
Paper ID : 1244-ICB10
Authors:
Mozhgan Shavandi *
Abstract:
In this study, Molecular dynamics (MD) simulations were used to investigate the dynamics of doxorubicin anticancer drug poly (ethylene glycol)/ Polysaccharide system. Process conditions were performed in an aqueous environment at human body temperature (310 K) and physiological pH level of 7.4. All simulations were performed by GROMACS 5.0.7, and the time-step was 2 fs. In all system, number of polymeric system and DOX molecules with different charge fractions were randomly solvated in a box include TIP3P water molecules. The particle mesh Ewald (PME) method was utalized to calculate the long-range electrostatic interaction. The cut-off was 1.2 nm and in all system, the MD simullation was carried out in the NPT ensemble. We investigated different polymer chain length (3, 5 and 7) in diffrent concentration. The result showed that the polymer chain length impact on DOX loading. The PEG-DOX system illustrated that interactions increased as the PEG chain length increase.
Keywords:
Anticancer drug; Doxorubicin; Molecular dynamics simulations, MD, Polymer
Status : Paper Accepted (Poster Presentation)