| Authors | حیدر رئیسی |
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| Journal | RSC Advances |
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| Page number | 31106-31114 |
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| Serial number | ۱۰ |
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| Paper Type | Full Paper |
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| Published At | ۲۰۲۰ |
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| Journal Grade | ISI |
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| Journal Type | Typographic |
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| Journal Country | Iran, Islamic Republic Of |
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| Journal Index | ISI،JCR،Scopus |
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| Keywords | pH, responsive, Drug delivery, polymer |
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Abstract
The objective of this study is to develop a controlled and water-soluble delivery system for doxorubicin
(DOX) based on the coating of graphene (G) with a smart polymer. A combination of polyethyleneimine
(PEI) and G–DOX is investigated by performing density functional theory (DFT) calculations and
molecular dynamics (MD) simulations. Several parameters have been employed to evaluate the effect of
PEI on the adsorption and release mechanisms of DOX. The obtained results indicated that the binding
energy of the drug molecule on G in the presence of PEI is enhanced by about 20% under neutral
conditions, whereas the drug absorption becomes weaker in an acidic environment so that DOX could
be separated from the carrier surface using near-infrared radiation (NIR). Based on the atom in molecule
(AIM) theory, two hydrogen bonds with strengths of about 12.59 and 39.99 kJ mol1 have been
established. Furthermore, evaluating the dynamic behavior of the designed systems in water solution
shows that the polymer in physiological pH rapidly adsorbed on the drug–carrier complex. However, at
acidic pH, it is quickly desorbed from the carrier surface and the G–DOX complex can be exposed to
cancer cells. The obtained results of the present research may be used in future experimental work to
design smart DDSs.
