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

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.

Novel Drug Carries: Properties and Applications

“…Respecting their role as drug carriers, single-walled carbon nanotubes (SWCNTs) have been loaded with paclitaxel, doxorubicin, and isoniazid increasing the capacity of drug delivery, incrementing drug action, improved bioactivity in the destruction of bacterial cells [60][61][62]. Another example of CNBs such as fullerenes can be loaded with hydroxyurea, ibuprofen, chloroquine, doxorubicin, and N-desmethyl tamoxifen, giving them a better delivery efficiency of these pharmaceutical drugs [63][64][65].…”

Optical properties of nanostructured antiviral and anticancer drugs

“…These systems can be promising candidates to face several issues and emerging challenges in technological fields, ranging from the biological to medical and electronics ones. 1–8 In this work we focus our attention on small fullerenes based on C, BN e GaN, here considered as potential carriers of the drugs T705 and 5FU.…”

“…The unique chemical and physical properties of C and BN fullerenes are manifold: good adsorption capacity and interaction with bio/pharmaceutical molecules, high chemical stability, easiness of functionalization, biocompatibility, low toxicity and low poisonous quality. 1,2,9,38,39 These properties make the C/BN fullerenes interesting for potential applications in biomedical fields as sensors (drug detectors) and transporter of drugs (drug carriers). 1,2,9,39 Moreover, the good adsorption propriety allows the fullerenes to capture small molecules and to interact with them with high energy bond.…”

“…1,2,9,38,39 These properties make the C/BN fullerenes interesting for potential applications in biomedical fields as sensors (drug detectors) and transporter of drugs (drug carriers). 1,2,9,39 Moreover, the good adsorption propriety allows the fullerenes to capture small molecules and to interact with them with high energy bond. Therefore, several researchers investigated the possibility to use them as gas sensors for the detection of harmful and polluting substances.…”

“…This is a promising modality to face and to overcome some problems related to the traditional way of drug administration. 1,42 This innovative way of delivery consists in using nanostructures, such as functionalized fullerenes, as support system for bio/pharmaceutical molecules: the loaded drug will be transported by the carrier toward a specific target and will be released in the desired zone. As a consequence, the side effects are reduced and the quality of the therapy improves.…”