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. 2021 Jan 7;11(1):115.
doi: 10.3390/nano11010115.

Heterofullerene MC59 (M = B, Si, Al) as Potential Carriers for Hydroxyurea Drug Delivery

Peng Wang  1   2 , Ge Yan  1 , Xiaodong Zhu  1 , Yingying Du  1   2 , Da Chen  1 , Jinjuan Zhang  1
Affiliations

Heterofullerene MC59 (M = B, Si, Al) as Potential Carriers for Hydroxyurea Drug Delivery

Peng Wang et al. Nanomaterials (Basel). .

Abstract

As a representative nanomaterial, C60 and its derivatives have drawn much attention in the field of drug delivery over the past years, due to their unique geometric and electronic structures. Herein, the interactions of hydroxyurea (HU) drug with the pristine C60 and heterofullerene MC59 (M = B, Si, Al) were investigated using the density functional theory calculations. The geometric and electronic properties in terms of adsorption configuration, adsorption energy, Hirshfeld charge, frontier molecular orbitals, and charge density difference are calculated. In contrast to pristine C60, it is found that HU molecule is chemisorbed on the BC59, SiC59, and AlC59 molecules with moderate adsorption energy and apparent charge transfer. Therefore, heterofullerene BC59, SiC59, and AlC59 are expected to be promising carriers for hydroxyurea drug delivery.

Keywords: DFT calculations; drug delivery; fullerene; hydroxyurea.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
The optimized structure of hydroxyurea (HU) drug (a), and the molecular electrostatic potential (MEP) (b), HOMO (c) and LUMO (d) profiles of HU. Here, in the MEP plot the blue and red colors correspond to more negative and positive electrostatic potentials regions, respectively.
Figure 2
Figure 2
Optimized structures of C60 (a) and HU-C60 (b). All distances are in Angstrom. (c) The charge density difference (CDD) of HU-C60. The isosurface value is 0.03 a.u. In the CDD plot, the blue and yellow colors correspond to the electron density gain and loss regions, respectively.
Figure 3
Figure 3
Optimized structures and the corresponding molecular electrostatic potential (MEP) plots of BC59, SiC59, and AlC59. Here, in the MEP plot the blue and red colors correspond to more negative and positive electrostatic potentials regions, respectively. All bond distances are in Angstrom.
Figure 4
Figure 4
Optimized most stable structures and corresponding charge density difference (CDD) of HU-BC59, HU-SiC59, and HU-AlC59. All distances are in Angstrom. For comparison, the isosurface value is set to 0.03 a.u. (the same as Figure 2) for all. In the CDD plots, the blue and yellow colors correspond to the electron density gain and loss regions, respectively.
Figure 5
Figure 5
The HOMO and LUMO pictures of the BC59, SiC59, and AlC59 molecules.
Figure 6
Figure 6
The HOMO and LUMO pictures of the most stable configurations of the HU absorbed on the BC59, SiC59, and AlC59 molecules.
See this image and copyright information in PMC

References

    1. Peer D., Karp J.M., Hong S., Farokhzad O.C., Margalit R., Langer R. Nanocarriers as an emerging platform for cancer therapy. Nat. Nanotechnol. 2007;2:751–760. doi: 10.1038/nnano.2007.387. - DOI - PubMed
    1. Liu Z., Chen K., Davis C., Sherlock S., Cao Q.Z., Chen X.Y., Dai H.J. Drug delivery with carbon nanotubes for in vivo cancer treatment. Cancer Res. 2008;68:6652–6660. doi: 10.1158/0008-5472.CAN-08-1468. - DOI - PMC - PubMed
    1. Shi J.J., Votruba A.R., Farokhzad O.C., Langer R. Nanotechnology in drug delivery and tissue engineering: From discovery to applications. Nano Lett. 2010;10:3223–3230. doi: 10.1021/nl102184c. - DOI - PMC - PubMed
    1. Farokhzad O.C., Langer R. Impact of nanotechnology on drug delivery. ACS Nano. 2009;3:16–20. doi: 10.1021/nn900002m. - DOI - PubMed
    1. Yong Y.L., Lv S., Li X.H., Li T.W., Cui H.L. W@Si12 cluster as a potential sensor for CO and NO detection. Europhys. Lett. 2015;111:1. doi: 10.1209/0295-5075/111/10006. - DOI

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