Theoretical study on the phenylpropanolamine drug interaction with the pristine, Si and Al doped [60] fullerenes

Moradi, Morteza; Nouraliei, Milad; Moradi, Reza

doi:10.1016/j.physe.2016.11.027

Cited by 43 publications

(24 citation statements)

References 60 publications

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“…Although, the calculated WBI and FBO values reflect that Si-doped cages show more covalent character compared the Al-doped compound, the binding energy of AlC 59 +TFMPP is more negative when compared to Si-doped complex. This could be due to the fact that Al of AlC 59 is more projected out from the surface compared to the Si of SiC 59 as shown in Figure 2, which makes it more accessible for possible nucleophilic attack as previously reported (Moradi et al, 2017). It can be also concluded that SiC 59 +TFMPP is slightly more soluble than AlC 59 +TFMPP since its solvent energy is more negative (Table 2).…”

Section: Resultssupporting

confidence: 61%

“…Recently, the number of studies dealing with the detection of different types of drugs using fullerene cages have received attentions due to the versatile properties of fullerenes (Bashiri et al, 2017;Moradi et al, 2017). Fullerenes find applications in the production of organic photovoltaic devices, solar cells and in the medicinal chemistry as possible drug delivery vehicles (Cho et al, 2015;Guldi and Prato, 2000;Friedman et al, 1993;Renz et al, 2008).…”

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: Resultssupporting

confidence: 61%

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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“…Chemical hardness of both complexes is reduced from the gas phase to water. It is also observed that E g of SiC 59 …C=O complex is smaller than the complex of AlC 59 …C=O, which implies that SiC 59 …C=O complex has higher reactivity than AlC 59 …C=O complex (Hassani and Tavakol, 2014;Bashiri et al, 2017;Moradi et al, 2017;Parlak et al, 2017). E g values of the Si-and Al-complexes are largely reduced by about 61% and 46% (66% and 47% in water), respectively, which exponentially increase the conductivity (Table 3).…”

Section: Resultsmentioning

confidence: 92%

Interaction between doped C₆₀ fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation

Alver

Parlak

Ramasami

et al. 2018

Main Group Metal Chemistry

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Piperazine and tetraone-related compounds are widely used in the drug industry. Heteroatom-doped fullerenes are studied as new types of sensor devices, and medical applications are studied as drug delivery vehicles. In this work, Si- or Al-doped C60 fullerenes and their interactions with piperazine-2,3,5,6-tetraone (ppto) molecule and some important structural or electronic properties were examined using the density functional theory (DFT). Results indicate that doped C60 fullerenes might be used to diagnose the presence of ppto as delivery vehicle and sensor because of their high adsorption energies and change of band gap energies.

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“…The SiC 59 system was again subjected to study by M. Moradi et al, but this time accompanied by AlC 59 to investigate their interactions with Phenylpropanolamine (PPA) drug [ 241 ]. PPA is used as a most used decongestant and also marked as a potentially hazardous drug due to its side effects like hypertension, cardiovascular side effects including a potential risk of hemorrhagic stroke [ [242] , [243] , [244] ].…”

Section: Carbon-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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Theoretical study on the phenylpropanolamine drug interaction with the pristine, Si and Al doped [60] fullerenes

Cited by 43 publications

References 60 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

Interaction between doped C₆₀ fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation

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

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Theoretical study on the phenylpropanolamine drug interaction with the pristine, Si and Al doped [60] fullerenes

Cited by 43 publications

References 60 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

Interaction between doped C60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation

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

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Interaction between doped C₆₀ fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation