Relaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studies

Kouchaki, Alireza; Gülseren, Oğuz; Hadipour, Nasser L.; Mirzaei, Mahmoud

doi:10.1016/j.physleta.2016.04.037

Cited by 45 publications

(6 citation statements)

References 29 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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“…The shape resembles the ball as if the shape of fullerene. Based on this elaboration, the result of the study on the morphology of CNPs-RHs is that composite SiC resembles fullerene [50][51][52] in which the morphology is illustrated in figure 5(b 2 ).…”

Section: Morphology Of Cnps-rhs From the Results Of Dissolutionmentioning

confidence: 95%

The role of NaOH and papaya latex bio-activator during production of carbon nanoparticle from rice husks

Ngafwan

Wardana

Wijayanti

et al. 2018

Adv. Nat. Sci: Nanosci. Nanotechnol.

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This research explains the role of NaOH and bio-activator from papaya latex in the synthesis of carbon nanoparticles from rice husks in a water medium to produce fullerene-like polytype of SiC. The process begins with the pyrolysis and then the high energy milling (HEM) process followed by dispersion of NaOH and coagulation of bio-activator. The HEM process creates residual stress which produces nanocrack. NaOH dissolved into ions which activate dipole force to create dipole moment on the tip of nanocrack and become the trigger of nanocrack dispersion. The crack dispersion breaks carbon into nanoparticles having polar electrical charge so that they are dispersed homogeneously inside the water. Bio-activator then continues to perform catalytic building molecular chain as a bridge connecting pole sides of carbon nanoparticles with the bonds of van der Walls. Catalytic performance causes the coagulation process of a nanoparticle to occur which resembles the morphological structure of fullerene-like polytype of SiC with the size of 20 up to 100 nm.

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“…56 Various studies, such as natural bond orbital (NBO), PET, charge decomposition analysis (CDA), noncovalent interaction (NCI), and ELF, have been carried out. The frequency calculations of infrared spectroscopy using the DFT technique 57,58 B3LYP/Lanl2DZ were used to validate those as mentioned earlier optimized molecular frameworks. The interaction between fragments of a complex such as GRP and HPT is determined by NCI (noncovalent interaction).…”

Section: Methodsmentioning

confidence: 99%

Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive in silico study

et al. 2022

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Relaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studies

Cited by 45 publications

References 29 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 role of NaOH and papaya latex bio-activator during production of carbon nanoparticle from rice husks

Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive in silico study

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