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.
Highlights
Nanomaterials, such as C60 and its derivatives, have become increasingly important in gas sensors and biomedicine, especially in the field of drug delivery [1,2,3,4,5,6,7,8]
With the aim to find a promising nanocarrier for HU drug delivery, we have investigated the interactions between HU drug and pristine C60 and heterofullerene MC59 (M = B, Si, Al) using density functional theory calculations in terms of adsorption geometries, adsorption energies, charge transfer, and electronic properties
It is found that the HU molecule is physisorbed on the pristine C60 with lower adsorption energy and negligible charge transfer
Summary
Nanomaterials, such as C60 and its derivatives, have become increasingly important in gas sensors and biomedicine, especially in the field of drug delivery [1,2,3,4,5,6,7,8]. As the routine methods of drug administration, which suffered from the problems of lacking target specificity and unavoidable side effects, are in great need of improvement [9], much efforts have been done to develop new drug delivery systems based on nanomaterials. Drug carriers based on nanomaterials can be used to control the release of a drug into systemic circulation, which could be achieved by triggered release at the target site by stimulus, such as changes in pH, application of heat, and activation by light [9]. We employ density functional theory calculations to accurately describe the adsorption of HU drug on the pristine C60 and heterofullerene MC59 (M = B, Si, Al), in order to reveal some clues for a drug delivery vehicle.
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