Adsorption mechanism, structural and electronic properties: 4-Phenylpyridine &amp; undoped or doped (B or Si) C60

Gokpek, Yenal; Bilge, Metin; Bilge, Duygu; Alver, Özgür; Parlak, Cemal

doi:10.1016/j.molliq.2017.04.128

Cited by 18 publications

(8 citation statements)

References 41 publications

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“…From the perspective of theoretical calculations, research strategies on the potential applications of heterofullerene in drug delivery [ 19 , 20 , 23 ] and drug detection [ 16 , 21 , 22 ] are similar. Hence, we further analyzed the possibility of MC 59 for HU drug detection.…”

Section: Resultsmentioning

confidence: 99%

“…It has been previously shown that doping with the impurity atoms could increase fullerene’s reactivity to different chemicals [ 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 ] and further improve the drug delivery properties. On the theoretical side, the interactions of heterofullerene (particularly the case of replacing a carbon atom with an impurity atom) with different drugs have been studied, including amantadine [ 19 ], 5-fluorouracil [ 20 ], amphetamine [ 21 ], phenylpropanolamine [ 22 ], and 4-Phenylpyridine [ 23 ]. On the experimental side, in 1996, Muhr et al [ 24 ] reported the macroscopic preparation of C 59 B and C 69 B by arc evaporation of doped graphite rods in a modified fullerene reactor.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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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.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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“…Similar to the adsorption behaviour of FU towards C 24 fullerene, Y. Gökpek et al, observed a weak physisorption interaction between 4-phenylpyridine (4-phpy) and pristine C 60 fullerene while the adsorption energy was increased significantly due to the doping of C 60 fullerene with B or Si [ 240 ]. The dispersion corrected (with M062X functional) DFT study found that 4-phpy was adsorbed on a pristine C 60 with an adsorption energy of −6.69 kcal/mol in the water phase where this value was significantly increased to −41.65 and −50.31 kcal/mol for B and Si-doped C 60 fullerenes (BC 59 and SiC 59 ) respectively.…”

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

confidence: 89%

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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“…This type of doping is very common for drug delivery applications since the embedded atom becomes the reaction centre to which the drugs can attach. In particular, fullerenes doped with various elements, including silicon [18], germanium, boron and nitrogen [19], metals [20,21] and other elements [22][23][24], were considered for drug delivery. External doping implies the formation of the chemical bond between the carbon atom and the doping functional group.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs

Katin

Kochaev

El-Hajjaji

et al. 2022

IJMS

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We theoretically investigated the adsorption of two common anti-COVID drugs, favipiravir and chloroquine, on fluorinated C60 fullerene, decorated with metal ions Cr3+, Fe2+, Fe3+, Ni2+. We focused on the effect of fluoridation on the interaction of fullerene with metal ions and drugs in an aqueous solution. We considered three model systems, C60, C60F2 and C60F48, and represented pristine, low-fluorinated and high-fluorinated fullerenes, respectively. Adsorption energies, deformation of fullerene and drug molecules, frontier molecular orbitals and vibrational spectra were investigated in detail. We found that different drugs and different ions interacted differently with fluorinated fullerenes. Cr3+ and Fe2+ ions lead to the defluorination of low-fluorinated fullerenes. Favipiravir also leads to their defluorination with the formation of HF molecules. Therefore, fluorinated fullerenes are not suitable for the delivery of favipiravir and similar drugs molecules. In contrast, we found that fluorine enhances the adsorption of Ni2+ and Fe3+ ions on fullerene and their activity to chloroquine. Ni2+-decorated fluorinated fullerenes were found to be stable and suitable carriers for the loading of chloroquine. Clear shifts of infrared, ultraviolet and visible spectra can provide control over the loading of chloroquine on Ni2+-doped fluorinated fullerenes.

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Adsorption mechanism, structural and electronic properties: 4-Phenylpyridine & undoped or doped (B or Si) C60

Cited by 18 publications

References 41 publications

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

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

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

Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs

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