A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes

Soltani, Alireza; Baei, Mohammad T.; Lemeski, E. Tazikeh; Kaveh, Sara; Balakheyli, Hanzaleh

doi:10.1016/j.jpcs.2015.06.008

Cited by 70 publications

(25 citation statements)

References 36 publications

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“…Before presenting our experimental findings, we introduce a computational approach using density functional theory (DFT). DFT is a powerful method which has been used to study tautomerisation of 5-Fu [9], inter-molecule attractions [10], and interactions between 5-Fu and nanoparticles [11,12] and nanotubes [13]. Here we use DFT to examine the energetics of possible reaction pathways of 5-Fu on silver surfaces [See 'Methods' section for details].…”

Section: Expectations From Theorymentioning

confidence: 99%

Degradation of the chemotherapy drug 5-fluorouracil on medical-grade silver surfaces

Risinggård

Cooil

Mazzola

et al. 2018

Applied Surface Science

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The degradation of the chemotherapy drug 5-Fluorouracil by a non-pristine metal surfaces is studied. Using Density Functional Theory, X-ray Photoelectron Spectroscopy and X-ray Absorption Spectroscopy we show that the drug is entirely degraded by medicalgrade silver surfaces, already at body temperature, and that all of the fluorine has left the molecule, presumably as HF. Remarkably, this degradation is even more severe than that reported previously for 5-Fluorouracil on a pristine monocrystalline silver surface (in which case 80% of the drug reacted at body temperature)[1]. We conclude that that the observed reaction is due to a reaction pathway, driven by H to F attraction between molecules on the surface, which results in the direct formation of HF; a pathway which is favoured when competing pathways involving reactive Ag surface sites are made unavailable by environmental contamination. Our measurements indicate that realistically cleaned, non-pristine silver alloys, which are typically used in medical applications, can result in severe degradation of 5-Fluorouracil, with the release of HF-a finding which may have important implications for the handling of chemotherapy drugs.

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Section: Expectations From Theorymentioning

confidence: 99%

Degradation of the chemotherapy drug 5-fluorouracil on medical-grade silver surfaces

Risinggård

Cooil

Mazzola

et al. 2018

Applied Surface Science

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“…Aluminium (Al) doped nanostructures were reported to adsorb 5-fluorouracil (FU), an anti-cancer drug for gastrointestinal, stomach etc. cancer treatment, strongly adsorption with an enhanced drug loading capacity [ 131 , 132 ]. To bring this research further, M. Vatanparast et al, theoretically studied AlN and BN doped GQD, another low toxic structure with high biocompatibility, as an efficient nanomaterial for the FU drug delivery [ 133 ].…”

Section: Carbon-based Ldns For Drug Delivery and Sensing Applicationsmentioning

confidence: 99%

“…The popular anticancer drug 5-fluorouracil (FU) which was reported to be carried out by several carbon and boron-based nanoclusters, is also reported to make strong chemisorption with zigzag and armchair BNNT. From a first-principles investigation lead by A. Soltani et al, it was observed that the (8, 0) zigzag BNNT adsorbed FU more strongly with a reduction in the H-L energy gap significantly with an increase in the dipole moment (DM) compared to the (5, 0) zigzag BNNT [ 132 ]. The (5, 0) zigzag BNNT adsorbed FU with an adsorption energy of −2.54 kcal/mol with a DM of only 5.08 debye and an increase in the H-L energy gap by 0.8% whereas the (8, 0) zigzag BNNT adsorbed FU with an adsorption energy of −3.00 kcal/mol with an increased DM of 12.73 debye and decrease in the H-L energy gap by 10.89%.…”

Section: Boron-based Ldns For Drug Delivery and Sensing Applicationsmentioning

confidence: 99%

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Rahman

Hossain

Ferdous

2020

Journal of Molecular Liquids

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In this review article, we have presented a detailed analysis of the recent advancement of quantum mechanical calculations in the applications of the low-dimensional nanomaterials (LDNs) into biomedical fields like biosensors and drug delivery systems development. Biosensors play an essential role for many communities, e.g. law enforcing agencies to sense illicit drugs, medical communities to remove overdosed medications from the human and animal body etc. Besides, drug delivery systems are theoretically being proposed for many years and experimentally found to deliver the drug to the targeted sites by reducing the harmful side effects significantly. In current COVID-19 pandemic, biosensors can play significant roles, e.g. to remove experimental drugs during the human trials if they show any unwanted adverse effect etc. where the drug delivery systems can be potentially applied to reduce the side effects. But before proceeding to these noble and expensive translational research works, advanced theoretical calculations can provide the possible outcomes with considerable accuracy. Hence in this review article, we have analyzed how theoretical calculations can be used to investigate LDNs as potential biosensor devices or drug delivery systems. We have also made a very brief discussion on the properties of biosensors or drug delivery systems which should be investigated for the biomedical applications and how to calculate them theoretically. Finally, we have made a detailed analysis of a large number of recently published research works where theoretical calculations were used to propose different LDNs for bio-sensing and drug delivery applications.

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“…5-Fu is used to treat different cancers such as esophagus, stomach, intestine, skin colon and pancreatic cancers. [6] The injection of 5-FU into a lesion can treat colloidal ulcers with fewer side effects and less damages to sensitive skin tissues than other drugs. [7] After the successful implementation of graphene in 2004, the two-dimensional (2D) layer nanomaterials attracted lots of attention because of their distinctive physicochemical properties.…”

Section: Introductionmentioning

confidence: 99%

Using Quantum Density Functional Theory Methods to Study the Adsorption of Fluorouracil Drug on Pristine and Al, Ga, P and As Doped Boron Nitride Nanosheets

2021

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Fluorouracil (5-FU) is one of the most essential drugs, and widely used to treat different types of cancers. However, direct injection of 5-FU causes many inevitable side effects, and therefore, the design of new and targeted drug delivery methods can reduce such undesirable effects. In the present work, density functional theory methods at B3LYP-D3(BJ)/6-31 g* level of theory were used to study the pristine and Al, Ga, P and As doped monolayer boron nitride (BN) nanosheets, as possible adsorption substrates for modern and targeted nanotechnology based drug delivery methods. Natural bond orbitals and quantum theory of atoms in molecules analyses were further used to reveal the physicochemical nature of the adsorption process. It was found that, adsorption process is endothermic in all studied cases, and the interactions energies are in the range of physisorption for pristine, P and As doped BN nanosheets, whereas, the chemical absorption of the 5-FU on Al and Ga doped nanosheets was obtained with adsorption energies of À 45.7 and À 46.3 kcal/mol, respectively. The calculated solvation energies also show that, the dissolution of the 5-FU/nanosheet complexes in water is more than the pristine nanosheets. The overall results confirm the great potential of the studied nanosheets and specially Al and Ga doped BNNSs as promising drug delivery substances in modern targeted drug delivery methods for 5-FU drug.

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A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes

Cited by 70 publications

References 36 publications

Degradation of the chemotherapy drug 5-fluorouracil on medical-grade silver surfaces

Degradation of the chemotherapy drug 5-fluorouracil on medical-grade silver surfaces

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Using Quantum Density Functional Theory Methods to Study the Adsorption of Fluorouracil Drug on Pristine and Al, Ga, P and As Doped Boron Nitride Nanosheets

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