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Boron nitride nanocluster as a carrier for lomustine anticancer drug delivery: DFT and thermodynamics studies

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Abstract

Previous reports were shown that boron nitride nanostructures can be biocompatible and nontoxic. Therefore, interaction of lomustine as an anticancer drug with B12N12, B24N24, and Ga- and Al-doped B24N24 was investigated using density functional theory (DFT) to explore a new drug delivery system. All calculations were investigated by the B3PW91 method and 6-311G(d,p) basis set. It has been demonstrated that the interaction of lomustine with Ga- and Al-doped B24N24 is more stable than pure B12N12 and B24N24. Despite both Ga- and Al-doped B24N24 provide more negative adsorption energy, the electronic properties’ calculation was indicated Al-doped B24N24 sensitive to the drug adsorption. It is predicted that lomustine drug incorporating Al-doped B24N24 can be extended as a drug delivery system.

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Authors and Affiliations

  1. Department of Chemistry, Ardabil Branch, Islamic Azad University, Ardabil, Iran

    Elnaz Golipour-Chobar, Farshid Salimi & Gholamreza Ebrahimzadeh Rajaei

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  1. Elnaz Golipour-Chobar
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  2. Farshid Salimi
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  3. Gholamreza Ebrahimzadeh Rajaei
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Correspondence to Farshid Salimi.

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Golipour-Chobar, E., Salimi, F. & Ebrahimzadeh Rajaei, G. Boron nitride nanocluster as a carrier for lomustine anticancer drug delivery: DFT and thermodynamics studies. Monatsh Chem 151, 309–318 (2020). https://doi.org/10.1007/s00706-020-02564-y

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