Molecular Insights into the Loading and Dynamics of Doxorubicin on PEGylated Graphene Oxide Nanocarriers.

ABSTRACT: Molecular dynamics (MD) simulations were performed to investigate the loading and dynamics of doxorubicin (DOX) anticancer drug on graphene oxide (GO) and poly(ethylene glycol) (PEG) decorated GO (PEGGO) nanocarriers in an aqueous environment at human body temperature (310 K) and physiological pH level of 7.4. Mechanisms of DOX adsorption on PEGGO as a function of PEG chain length were revealed. While the total DOX-nanocarrier interaction energy was the same for the DOX/GO (control), DOX/Sh-PEGGO (short PEG chains consisting of 15 repeat units), and DOX/L-PEGGO (long PEG chains consisting of 30 repeat units) within the margin of error, the PEG-DOX interactions increased with an increase in the PEG chain length. At the same time, the PEG-DOX solvent-accessible contact area almost doubled go

SUBMITTER: Mahdavi M 

PROVIDER: S-EPMC7731932 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature