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Theoretical study of gallium nitride nanocage as a carrier for 5-fluorouracil anticancer drug

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Abstract

In this paper, the possible interactions between 5-fluorouracil (5FU) as an anticancer drug and gallium nitride (Ga12N12) nanocage (NC) in aqueous solution have been investigated using DFT/CPCM/B3LYP-D/6-31G(d,p) level of theory. Eleven different orientations were used to mimic the 5FU adsorbed on Ga12N12 (5FU@GaNNC). To investigate the interaction mechanism between the two components, the adsorption energies and thermodynamic parameters, the electronic properties such as the energies and orbitals distribution of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the HOMO-LUMO energy gaps (Eg), the density of states (DOS), partial DOS (PDOS), and the molecular electrostatic potential (MEP) have been calculated and compared. The natural bond orbitals (NBOs) and the quantum theory of atoms in molecules (QTAIM) calculations have been applied for understanding chemical interactions and chemical bonding. Additionally, some quantum molecular descriptors were calculated for the understanding of molecular reactivity. Main results revealed that (1) the key factor that leads to stabilization of the formed complex/s is the relocation of one of the H atoms that originally belonging to one of the N atoms in 5FU to one of the nearest Ga atoms in GaNNC and (2) the adsorption energies for the eleven adsorbed systems are relatively larger compared with reported similar systems indicating from a theoretical point of view, a probable chemisorption type of adsorption and the privilege of GaNNC as a carrier for 5FU drug.

Simulation of the most stable adsorbed system of 5-fluorouracil anticancer drug on Gallium nitride nanocage

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Acknowledgements

Nuha Wazzan acknowledges King Abdulaziz University’s High-Performance Computing Center (Aziz Supercomputer) (http://hpc.kau.edu.sa) for supporting the computation for the work described in this paper.

Funding

This work was supported by the Deanship of Scientific Research (DSR), King Abdulaziz University, Jeddah, under grant no. 397-247-1440. The authors, therefore, gratefully acknowledge the DSR technical and financial support.

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Authors and Affiliations

  1. Chemistry Department, Faculty of Science, King Abdulaziz University, P.O Box 42805, Jeddah, 21589, Saudi Arabia

    Nuha Wazzan

  2. Department of Chemistry, Faculty of Science, Benha University, P.O. Box 13518, Benha, Egypt

    Kamal A. Soliman

  3. Department of Chemistry, Faculty of Science, Zagazig University, P.O. Box 44519, Zagazig, Egypt

    W. S. Abdel Halim

  4. Department of Chemistry, Faculty of Science, University of Tabuk, P.O. Box 741, Tabuk, 7149, Kingdom of Saudi Arabia

    W. S. Abdel Halim

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  1. Nuha Wazzan
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Correspondence to Nuha Wazzan.

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Wazzan, N., Soliman, K.A. & Halim, W.S.A. Theoretical study of gallium nitride nanocage as a carrier for 5-fluorouracil anticancer drug. J Mol Model 25, 265 (2019). https://doi.org/10.1007/s00894-019-4147-8

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