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Issue 106, 2016, Issue in Progress
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A DFT study on the interaction between 5-fluorouracil and B12N12 nanocluster

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Abstract

The electronic and optical properties of the 5-fluorouracil (5-FU) on B12N12 surface were investigated theoretically by pure and time-dependent density functional theory (TD-DFT) calculations. Herein, the B12N12 nanocluster is utilized as a drug delivery vehicle for both the free and tautomeric forms of 5-FU drug. Our study indicates that the adsorption energy of 5-FU is an exothermic process with negative values of a few hundreds up to −1.779 eV, depending on their interaction configurations. The results show that the 5-FU drug is covalently bonded to the surface of its nitrogen head, whereas the other forms represent weak interactions due to noncovalent bonds between two species. The tautomeric forms of 5-FU and the free forms of the adsorbate show different behavior of binding energies and the changes in molecular energy gaps.

Graphical abstract: A DFT study on the interaction between 5-fluorouracil and B12N12 nanocluster

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Publication details

The article was received on 17 Jul 2016, accepted on 22 Sep 2016 and first published on 06 Oct 2016


Article type: Paper
DOI: 10.1039/C6RA18196A
Citation: RSC Adv., 2016,6, 104513-104521
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    A DFT study on the interaction between 5-fluorouracil and B12N12 nanocluster

    M. B. Javan, A. Soltani, Z. Azmoodeh, N. Abdolahi and N. Gholami, RSC Adv., 2016, 6, 104513
    DOI: 10.1039/C6RA18196A

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