Si-doped phagraphene as a drug carrier for adrucil anti-cancer drug: DFT studies

Bagheri, Rayehe; Babazadeh, Mirzaagha; Vessally, Esmail; Es’haghi, Moosa; Bekhradnia, Ahmadreza

doi:10.1016/j.inoche.2018.01.020

Cited by 90 publications

(25 citation statements)

References 46 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 computed for the desorption of Br2 from the surface of the Co@graphyne nanosheet is 36.4 s, which shows that the Co@graphyne has a short τ as a sensor to detect Br2. As a comparison, τ value for various chemical agents such as SO2/Al-doped h-BN [29], adrucil/Si-doped phagraphene [30], metronidazole/B36 borophene [31], phosgene/BN nanocones-180 [42], and cathinone/B12N12 [43], is 27.6, 0.02, 1.53, 0.48 and 0.54 s, respectively.…”

Section: Recovery Timementioning

confidence: 99%

Theoretical Investigation of Br2 and Cl2 Detection by the Pristine and Co-Doped Graphyne

Heravi

2021

Preprint

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The Br2 and Cl2 interaction with the intrinsic, and Co-doped graphyne nanosheets has been explored by density functional theory calculations. Two vertical and parallel configurations were identified for Br2 and Cl2 adsorption. Calculations showed that the adsorption of Br2 was stronger than Cl2 on the graphyne nanosheet. Neither Br2 nor Cl2 could make serious changes to the HOMO-LUMO gap (Eg) and electrical resistance pf pristine sheet. By manipulating the structure of pristine graphyne by Co atom, its reactivity and sensitivity dramatically improved toward Br2 and Cl2 gases. Compared to the Cl2, the Br2 much more decreases the electrical resistance and Eg of the Co-doped graphyne (~ -40.25%). Thus, the Co-doped graphyne may selectively recognize the Br2 gas in the presence of Cl2. The computed recovery time value for Br2 from the surface of the Co-doped graphyne is 36.4 s, which shows that the graphyne, as a sensor, benefits from a short recovery time to detect Br2.

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“…The modification of the hexagonal ring of the GNS into the pentagonal and heptagonal ring made a noble kind of nanosheet known as phagraphene is also studied as a potential drug delivery nanomaterial for adrucil by R. Bagheri et al, [ 149 ]. The small adsorption energy of −2.9 kcal/mol for phagraphene made it incompatible for the adrucil drug delivery.…”

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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Si-doped phagraphene as a drug carrier for adrucil anti-cancer drug: DFT studies

Cited by 90 publications

References 46 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

Theoretical Investigation of Br2 and Cl2 Detection by the Pristine and Co-Doped Graphyne

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

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Si-doped phagraphene as a drug carrier for adrucil anti-cancer drug: DFT studies

Cited by 90 publications

References 46 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

Theoretical Investigation of Br2 and Cl2 Detection by the Pristine and Co-Doped Graphyne

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