A comparative DFT study on the interaction of cathinone drug with BN nanotubes, nanocages, and nanosheets

Nejati, Kamellia; Hosseinian, Akram; Vessally, Esmail; Bekhradnia, Ahmadreza; Edjlali, Ladan

doi:10.1016/j.apsusc.2017.06.082

Cited by 92 publications

(13 citation statements)

References 52 publications

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“…In comparison, recovery time reported for different chemical agents include phosgene/boron nitride nanocone, 0.48 second; metrogel/All‐Boron graphene, 1.53 seconds; cathinone/B 12 N 12 , 0.54 second; fluorouracil/Si@phagraphene, 0.02 second; and SO 2 /Al‐doped boron nitride nanosheet, 27.6 seconds. [ 44–48 ]…”

Section: Resultsmentioning

confidence: 99%

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Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug

Chao

Aslanzadeh

2020

Int J of Quantum Chemistry

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Despite the important role of metronidazole (MNO) in treating giardiasis and amoebiasis, its intake may cause mutagenic-, genotoxic-, and carcinogenic-type side reactions, so proper sensors are essential for MNO detection. In this work, we studied, using the density functional theory (DFT) approach, MNO adsorption on a pristine and Pt-decorated BC 3 nanotube (Pt@BCN) in order to assess their potential as drugsensing material. We showed that the pristine tube weakly adsorbed the MNO drug and cannot detect it. Next, we examined the most stable complexes for Pt decoration on the BNC, finding a more favorable binding energy (BE) for a Pt-η 6 with B 2 C 4 hexagon. Several complexes were considered for MNO adsorption on the Pt@BCN. In the most stable complex, the MNO interacts with the Pt atom through the NO 2 group with a BE of −1.51 eV. The sensing response of BCN dramatically increased from 5.7 up to 415.2 by the Pt decoration. A short recovery time of 1.54 seconds was reached for the MNO desorption from the Pt@BCN surface. The water solvent reduces the BE of both MNO and sensing response of the Pt@BCN to −1.36 eV and 303.9, respectively. Our study proposes that a Pt@BCN could act as a promising sensor for MNO drug detection purposes.

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Section: Resultsmentioning

confidence: 99%

“…metrogel/All-Boron graphene, 1.53 seconds; cathinone/B 12 N 12 , 0.54 second; fluorouracil/Si@phagraphene, 0.02 second; and SO 2 /Al-doped boron nitride nanosheet, 27.6 seconds. [44][45][46][47][48] 3.6 | Solvent effect…”

Section: Recovery Timementioning

confidence: 99%

Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug

Chao

Aslanzadeh

2020

Int J of Quantum Chemistry

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“…At 298 K and the ultra-violet light (υ ~ 10 16 s − 1 ), τ for the desorption of AsH 3 from the SW ZnONS surface is computed to be 9.5 s, which indicates the nanosheet has a short τ as a sensor for the detection of AsH 3 . For the sake of comparison, τ value have been provided for different chemical agents, inclu ng SO 2 /Al-doped h-BN [49], adrucil/Si-doped phagraphene [50], metronidazole/B 36 borophene [51], phosgene/BN nanocones-180 [52], and cathinone/B 12 N 12 [53], which is 27.6, 0.02, 1.53, 0.48, and 0.54 s, respectively.…”

Section: Recovery Timementioning

confidence: 99%

PH3 and AsH3 Adsorption Through Pristine and Stone-Wales Defected Zinc Oxide Nanosheets: A Density Functional Theory Study

Heravi¹

2021

Preprint

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The adsorption of the XH3 (X = As or P) molecules were explored onto a pure and Stone-wales defected ZnONS (SW ZnONS) through density functional theory computations. As XH3 approaches the pure ZnONS their adsorption releases -3.7 to -7.6 kcal/mol, indicating a physisorption. Also, the electronic properties of the nanosheet do not change significantly. But when AsH3 approaches SW ZnONS, its adsorption releases -23.3 kcal/mol, and electronic analysis showed that the SW ZnONS HOMO/LUMO gap reduces about ~ -27.1% and the electrical conductivity increases significantly. Therefore, the SW ZnONS can generate electrical signals when the AsH3 molecule approaches, being a hopeful sensor. τ value which calculated for the desorption of AsH3 from the surface of the SW ZnONS is 9.5 s. This indicates that the SW ZnONS has the advantage of having a short τ as a sensor for AsH3 detection.

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“…In several other theoretical studies, the performance of BNNS was compared with other BN nanostructures for several other drug sensing. K. Nejati et al made a first-principles investigation using DFT theory with B3LYP hybrid functional on the interaction of cathinone drug with BNNS, zigzag (6, 0) BNNT, and B 12 N 12 nanocage (BNNC) [ 308 ]. Though the BNNS showed a moderate sensitivity towards cathinone, it failed to adsorb the drug sufficiently.…”

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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A comparative DFT study on the interaction of cathinone drug with BN nanotubes, nanocages, and nanosheets

Cited by 92 publications

References 52 publications

Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug

Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug

PH3 and AsH3 Adsorption Through Pristine and Stone-Wales Defected Zinc Oxide Nanosheets: A Density Functional Theory Study

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

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A comparative DFT study on the interaction of cathinone drug with BN nanotubes, nanocages, and nanosheets

Cited by 92 publications

References 52 publications

Quantum chemical study on the sensing properties of Pt‐decorated BC3 nanotube toward metronidazole drug

Quantum chemical study on the sensing properties of Pt‐decorated BC3 nanotube toward metronidazole drug

PH3 and AsH3 Adsorption Through Pristine and Stone-Wales Defected Zinc Oxide Nanosheets: A Density Functional Theory Study

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

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Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug

Quantum chemical study on the sensing properties of Pt‐decorated BC₃ nanotube toward metronidazole drug