First-principles investigation of Hydroxycarbamide anticancer drug delivery by X12N12 (X = B, Al, Ga) fullerene nanostructures: A DFT, NBO and QTAIM analysis

Khanom, Mst. Shamima; Hossain, Md. Rakib; Islam, Kazi Zahirul; Hossain, Md. Abul; Ahmed, Farid

doi:10.1016/j.comptc.2022.113869

Cited by 7 publications

(3 citation statements)

References 67 publications

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“…Nanosensors have proven to be more effective than the traditional sensors , as they have drawn great interest from scientists all over the globe because of their wide range of adsorption, high sensing mechanism, and closed electronic shells of the clusters, leading to stability . The nanocage structure of boron nitride (B 12 N 12 ) whose nanotubes include high stability ratio and have also been projected to possess biosensor applications is used in these studies. , …”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…14 The nanocage structure of boron nitride (B 12 N 12 ) whose nanotubes include high stability ratio and have also been projected to possess biosensor applications is used in these studies. 14,15 Density functional theory (DFT) computational studies of boron nitrides as highly used nanomaterials have been used widely for investigations by various scientists, as well as the studied carboplatin drug. 16 Recently, a DFT study was conducted by Cao and Co to chemically adsorb penicillamine on pure B 12 N 12 using water and chloroform as solvents.…”

Section: Introductionmentioning

confidence: 99%

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Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

et al. 2023

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Theoretical studies on the adsorption, sensibility, and reactivity of a boron nitride nanocage decorated with Au, Cu, Ni, Os, Pt, and Zn metals as a biosensor material were carried out for the adsorption of carboplatin by applying the density functional theory computation at the B3LYP-GD3BJ/def2svp level of theory. All the optimized structures, as well as the calculations as regards the studied objective including electronic properties, geometry optimization parameters, adsorption energy studies, natural bond orbital analysis, topology studies, sensor mechanistic parameters, and thermodynamic properties (ΔG and ΔH), were investigated herein. As a result, the noticeable change in the energy gap of the studied surfaces when interacting with carboplatin accounted for the surfaces’ reactivity, stability, conductivity, work function, and overall adsorption ability, implying that the studied decorated surfaces are good sensor materials for sensing carboplatin. Furthermore, the negative adsorption energies obtained for interacting surfaces decorated with Cu, Ni, Os, and Zn suggest that the surface has a superior ability to sense carboplatin as chemisorption was seen. Substantially, the geometric short adsorption bond length after adsorption, thermodynamically spontaneous reactions, and acceptable sensor mechanism results demonstrate that the investigated surfaces have strong sensing characteristics for sensing carboplatin.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

et al. 2023

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DFT Analysis of Dynamic, Charge, and TD-DFT Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 2

De Sousa Sousa,

Silva,

Silva

et al. 2024

J Inorg Organomet Polym

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Advanced Detection and Electrochemical Sensing of Hazardous Short-Branched Phthalate Plasticizers Using Novel Ga12N12 Nanomaterials: A DFT Study

Liaqat,

Javed,

Ahmad

et al. 2024

J Inorg Organomet Polym

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First-principles investigation of Hydroxycarbamide anticancer drug delivery by X12N12 (X = B, Al, Ga) fullerene nanostructures: A DFT, NBO and QTAIM analysis

Cited by 7 publications

References 67 publications

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

DFT Analysis of Dynamic, Charge, and TD-DFT Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 2

Advanced Detection and Electrochemical Sensing of Hazardous Short-Branched Phthalate Plasticizers Using Novel Ga12N12 Nanomaterials: A DFT Study

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First-principles investigation of Hydroxycarbamide anticancer drug delivery by X12N12 (X = B, Al, Ga) fullerene nanostructures: A DFT, NBO and QTAIM analysis

Cited by 7 publications

References 67 publications

Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

DFT Analysis of Dynamic, Charge, and TD-DFT Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 2

Advanced Detection and Electrochemical Sensing of Hazardous Short-Branched Phthalate Plasticizers Using Novel Ga12N12 Nanomaterials: A DFT Study

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Product

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Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin