| Authors | ameneh zaboli arbab din mohamad,Faezeh Fallahi |
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| Journal | Inorganic Chemistry Communications |
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| Page number | 109542-109550 |
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| Serial number | 141 |
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| Volume number | 1 |
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| IF | 1.64 |
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| Paper Type | Full Paper |
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| Published At | 2022 |
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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 | JCR،Scopus |
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Abstract
To enhance the therapeutic properties of doxorubicin (DOX), a series of novel drug delivery systems (DDS) based
on the cation-π complex is designed. The effect of Li, Na, K, Be, and Mg cations on the uptake of doxorubicin on
the graphene (G) nanosheet has been investigated using density functional theory (DFT) calculations. Here, to
design complexes, each of these cations is individually sandwiched between the graphene and DOX. All of the
studied systems are fully optimized at the M06-2X/6-31G** level of theory. The obtained results indicated that
the G-Be-DOX and G-Li-DOX systems show good stability and are more stable than the G-DOX complex. The
adsorption energy in the most stable complex (G-Be-DOX) is about
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