Interaction between anti-cancer drug hydroxycarbamide and boron nitride nanotube: A long-range corrected DFT study

Hesabi, Maryam; Behjatmanesh–Ardakani, Reza

doi:10.1016/j.comptc.2017.07.018

Cited by 20 publications

(2 citation statements)

References 48 publications

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“…We calculated different electronic properties, such as density of state (DOS), the electronic band gap (𝐸 𝑔𝑎𝑝 ), total energy (ET), highest occupied molecular orbital (HOMO) energies, lowest unoccupied molecular orbital (LUMO) energies, Fermi level energy (𝐸 𝐹𝐿 ), and work function (𝑊 𝐹 ). Depending on the Jank's and Parr's theorem, these properties are represented by utilizing the following formula [19][20][21][22][23] :…”

Section: Computational Detailmentioning

confidence: 99%

Effective and controlling on the electronic properties of the graphene nanoflakes in the presents various concentrations of the B, N, and O impurities

Omeer

Mohammed

2023

Preprint

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Boron, Nitrogen, and oxygen are a promising route for controlling the electronic properties of the graphene nanoflakes. Difference electronic properties of the pristine GNFs and with various concentrations of B, N, and O impurities are calculated by utilizing DFT method. Result represented that the pristine GNFs has an insulator behavior. However, the electronic band gap is reduced by replacing single C atoms with single B or N or O impurities. In fact, we detected that the electronic properties of single (B or N or O)-doped GNFs depended on these impurities and the location of impurities. So, these impurities is altered the behavior of the GNFs from insulator to semiconductor. By increasing the concentrations of the impurities, we detected that the GNFs is still have semiconductor behavior, but the electronic band gap is increased by increasing the number of C atoms between these impurities. Therefore, there are very interesting results. We found out that the electronic properties are depended on the number of C atoms between these impurities. There Fermi level is shifted up with single impurities. However, it is shifted down with two cases of (2B and 4B)-doped GNFs. For stability, these impurities made the GNFs is more stable and lower reactivate due to the total energy is increased by increasing the number of impurities inside the GNFs, but the opposite thing is happen with two cases of (B, 2B, and 4B)-doped GNFs. In brief, these impurities are altered the behavior of the GNFs from insulator to semiconductor and became more established, which can be utilized in various applications.

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Section: Computational Detailmentioning

confidence: 99%

Effective and controlling on the electronic properties of the graphene nanoflakes in the presents various concentrations of the B, N, and O impurities

Omeer

Mohammed

2023

Preprint

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“…Weak intermolecular interaction based on the van der Waals forces allows for the short‐term adsorption on the material surface and easy removal of adsorbate. However, it is well known that the interaction between the nonpolar pristine carbon materials, such as graphene or nanotubes and aromatic species (drugs and pollutants), is extremely weak and has possible practical applications in effective sorption processes neither for drug delivery nor for environment decontamination . Therefore, the aim of the present study is to investigate the influence of the modifications of graphene surface with respect to the effective interaction with exemplary NSAID diclofenac (DCL).…”

Section: Introductionmentioning

confidence: 99%

Influence of photodegradation and surface modification on the graphene‐diclofenac physisorption process

Kaczmarek‐Kędziera

2019

Int J of Quantum Chemistry

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The present study provides the theoretical investigation of the mutual interaction of diclofenac and its photodegradation product with carbon materials. Because of the known weak interaction between graphene and aromatic molecules, the analyzed material surfaces are modified in order to maximize the mutual material: drug attraction. It is shown that the Stone‐Wales defects and single boron‐nitride pair doping only slightly influence the drug attraction, but the strongest impact is noticed for the introduction of the functional carboxyl group to the graphene sheet that preferably contains moreover single or double vacancies. Here, the additional stabilization with respect to the pristine graphene sheet is on the order of 7 to 10 kcal mol−1. A comparison of the adsorption of neutral acidic diclofenac molecule with its ionized form frequently applied in medical formulations shows that the negative charge accumulated on the carboxylate anion significantly increases the attraction of the drug by the graphene oxide (interaction energy changes from −27.45 to −46.33 kcal mol−1 upon ionization). Symmetry‐adapted perturbation theory applied for the decomposition of the interaction energy into the physically justified components confirms that all the investigated structures are governed by dispersion forces. Supermolecular MP2‐coupled approach with improved dispersion description allows to conclude that common density functional theory (DFT) functionals, including double hybrids with spin‐component scaling and dispersionless Pernal and Podeszwa functional, perform qualitatively well in the case of (modified‐) graphene materials, however, need to be applied with care for their boron‐nitride analogs.

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Effect of external electric field on the electronic and magnetic properties of doped silicon carbide nanotubes: DFT

2023

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Interaction between anti-cancer drug hydroxycarbamide and boron nitride nanotube: A long-range corrected DFT study

Cited by 20 publications

References 48 publications

Effective and controlling on the electronic properties of the graphene nanoflakes in the presents various concentrations of the B, N, and O impurities

Effective and controlling on the electronic properties of the graphene nanoflakes in the presents various concentrations of the B, N, and O impurities

Influence of photodegradation and surface modification on the graphene‐diclofenac physisorption process

Effect of external electric field on the electronic and magnetic properties of doped silicon carbide nanotubes: DFT

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