A density functional theory investigation on amantadine drug interaction with pristine and B, Al, Si, Ga, Ge doped C60 fullerenes

Parlak, Cemal; Alver, Özgür

doi:10.1016/j.cplett.2017.04.025

Cited by 69 publications

(57 citation statements)

References 44 publications

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“…The results of natural bond orbital (NBO) analyses of the structures we studied along with the NBO charge, valence numbers, Wiberg bond index (WBI) and Fuzzy bond order (FBO) are given in Table 1. Considering the results obtained from NBO charges and electrostatic potential surface (Figure 1), the interaction sites were chosen as nitrogen atom of TFMPP and the metal atom of the doped fullerene cages (Hazrati and Hadipour, 2016;Parlak and Alver, 2017).…”

Section: Resultsmentioning

confidence: 99%

“…In this work, silicon and aluminium doped C 60 fullerenes and their interactions with TFMPP were examined using computational methods. It is well known that, within the computational applications, density functional theory (DFT) approach has been used for the study of drug related complexes (Hazrati et al, 2017;Parlak and Alver, 2017;Samanta and Das, 2017). The stabilities of the investigated complexes based on the binding or adsorption energies and their solubility properties were examined.…”

Section: Introductionmentioning

confidence: 99%

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Sensor application of doped C60 fullerenes in detection of 1-(3-trifluoromethylphenyl)piperazine as an alternative to ecstasy

Özkan

Bilge

et al. 2019

Main Group Metal Chemistry

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1-(3-trifluoromethylphenyl)piperazine (TFMPP) is one of the commonly abused drugs in the illicit drug market. Its detection or identification is important to investigate. In this work, density function theory (DFT) approach was used to analyse silicon or aluminium doped C60 fullerenes and TFMPP interactions for possible sensor applications. Stabilities of the investigated systems were examined in terms of the adsorption energies of TFMPP onto Si and Al decorated fullerenes. It was found that AlC59+TFMPP resulted in higher adsorption energies compared to SiC59+TFMPP. We also considered the band gap energy and concluded that Si and Al decorated fullerenes are sensitive to the presence of TFMPP in both the gas phase and aqueous medium.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Sensor application of doped C60 fullerenes in detection of 1-(3-trifluoromethylphenyl)piperazine as an alternative to ecstasy

Özkan

Bilge

et al. 2019

Main Group Metal Chemistry

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“…FLN was considered a promising material to be used as an electroactive sensor, since it presented a strong interaction with the following drugs: methyldopa, dextroamphetamine, tyramine, tolazoline, enalapril, and metoprolol. Similar work was performed by Parlak and Alver [138]. e authors used DFT calculation to study pristine and B, Al, Si, Ga, and Ge-doped C 60 FLN as a sensor for amantadine detection.…”

Section: Great Response Formentioning

confidence: 94%

“…Other reported systems Responses from other systems GPN/Au-SPR [147] 7.01 nm/(mg/ml) Glucose Sensor only coated with Au [147] 2.98 nm/(mg/ml) QD-C 60 [149] 100 fM (LOD) DNA MB-based DNA detection [166] 4.4 nM to 8.5 nM (LOD) CNTFET [160] 1 used in different nanoparticles. Besides the improvement in the dispersion for the production of hybrid sensors, functionalization of FLN with appropriate groups can also increase their solubility in water, enhancing their biocompatibility [134,137,138,151]. In addition, the sensitivity towards several molecules [139] can also be improved, as long as the charge recombination in the sensor [32].…”

Section: Great Response Formentioning

confidence: 99%

Carbon Nanostructure-based Sensors: A Brief Review on Recent Advances

Bezzon

Montanheiro

Menezes

et al. 2019

Advances in Materials Science and Engineering

116

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A brief review reporting the recent advances on the carbon nanostructured materials-based sensors covering recently published works is presented. Several works dealing with experimental and theoretical data are reviewed and discussed. The main results for carbon nanotubes, nanodiamonds, fullerene, graphene, and hybrid carbon-nanostructured devices that show sensing properties in different fields were considered for the discussions. The goal of this paper was to highlight sensor mechanisms, and the best results reached up to now are creating bases for further applications.

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“…Moreover, carbon nanostructures such as C60 fullerene and carbon nanocone have attracted the scientific community because of their ideal physical and chemical properties [9][10][11]. C60 which is called bucky ball, due to its similarity to the utilized balls in football ( Figure 2), was synthesized for the first time at 1985 [12].…”

Section: Graphical Abstractmentioning

confidence: 99%

Evaluating Adsorption of Proline Amino Acid on the Surface of Fullerene (C60) and Carbon Nanocone by Density Functional Theory

2020

Chem. Methodol.

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Determination of proline is of great importance and investigating the interaction of this amino acid with nanostructures play a key role in the construction of novel appropriate sensors for proline measurement. In this regard, proline adsorption on the surface of fullerene and carbon nanocone was studied by density functional theory. For this purpose, the structures of fullerene, nanocone, proline and proline-adsorbent complexes at two different configurations were optimized geometrically. Then, IR and Frontier molecular orbital calculations were done in the temperature range of 298.15-398.15 K at 10˚ intervals. The obtained adsorption energies, adsorption enthalpy changes, Gibbs free energy variations and thermodynamic equilibrium constants showed that the adsorption of proline on the surface of nanocone is exothermic, spontaneous, one sided and experimentally feasible. In this sense, proline adsorption on the fullerene is endothermic, non-spontaneous, balanced and experimentally impossible. The achieved specific heat capacity values reveal that carbon nanocone can be used in the development of thermal sensors for the determination of proline. The effect of temperature on the adsorption process was also checked out and the results indicate that 298.15 is the optimum temperature for the studied procedure. Some HOMO-LUMO parameters such as energy gap, electrophilicity, maximum charge capacity, chemical hardness and chemical potential were also evaluated. Accordingly, the findings demonstrate that carbon nanocone can be utilized in the electrochemical determination of proline.

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A density functional theory investigation on amantadine drug interaction with pristine and B, Al, Si, Ga, Ge doped C60 fullerenes

Cited by 69 publications

References 44 publications

Sensor application of doped C60 fullerenes in detection of 1-(3-trifluoromethylphenyl)piperazine as an alternative to ecstasy

Sensor application of doped C60 fullerenes in detection of 1-(3-trifluoromethylphenyl)piperazine as an alternative to ecstasy

Carbon Nanostructure-based Sensors: A Brief Review on Recent Advances

Evaluating Adsorption of Proline Amino Acid on the Surface of Fullerene (C60) and Carbon Nanocone by Density Functional Theory

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