Chemically uracil–functionalized carbon and silicon carbide nanotubes: Computational studies

Harismah, Kun; Mirzaei, Mahmoud; Sahebi, Hamed; Gülseren, Oğuz; Rad, Ali Shokuhi

doi:10.1016/j.matchemphys.2017.11.033

Cited by 11 publications

(5 citation statements)

References 43 publications

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“…Binding energy, total energy, and chemical potential.-The total energy and the binding energy calculations are used to determine the stability of the structures. The binding energy or the cohesive energy can be calculated as, 21…”

Section: Resultsmentioning

confidence: 99%

“…For nanotube-assisted drug delivery in pharmaceutical applications, the addition of biological structures to nanotubes is essential. DFT studies carried out by Kun Harismah et al, 21 on uracil functionalized SiCNT hybrids, have identified that in comparison to C-C bonds of CNTs, the Si-C bonds of silicon carbide nanotubes (SiCNTs), were stable and ionic. SiCNTs are not better soluble in water.…”

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confidence: 99%

“…A study in uracilfunctionalized carbon and silicon carbide nanotubes, by Kun Harismah et al, have identified the stability of the hybrid structures based on the total energy and binding energy. 21 The value of chemical potential is varied according to the type of functional group used. The chemical potential is a quantitative chemical concept in DFT used to study the reactivity of the system.…”

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confidence: 99%

“…Partial charges on the nanocarrier affect the dispersion and bioavailability of the loaded cargo. 37 The bond dipole moment is calculated between the nanotube and the functional group in Debye units 21 (Table III). The increase in partial charges increases the degree of dipole character in a bond.…”

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confidence: 99%

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Chemical Functionalization of Silicon Carbide Nanotube (SiCNT): First Principles DFT Study

Adharsh,

Akash,

Balaji

et al. 2023

ECS J. Solid State Sci. Technol.

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In this study, a functionalized nano drug carrier design based on (5,5) silicon carbide nanotube and functional groups such as amine (−NH2), hydroxyl (−OH), and carboxylic acid (−COOH) were investigated using the first principles’ density functional theory. The critical need for a smart nanocarrier system aims to increase the concentration of medications to the particular tissues of interest with minimal toxicity to the patient. The simulations are carried out using Quantum ATK-Atomistic Simulation Software. The negative binding energy and the total energy difference obtained by optimization through random perturbation ensure the stability of the structures SiCNT and SiCNT-(X/2X) (X = −OH, −NH2, and −COOH). The energy bandgap obtained for the pristine structure is 1.99 eV indicating their indirect bandgap semiconducting characteristics. In comparison to SiCNT, the energy bandgap of SiCNT-(X/2X) structures decreases within a range of 0.06 eV to 1.95 eV, respectively. Partial charges and p-character were used to understand the nature of bonds between the nanotube and the functional moiety. The chemical potential analysis favors a blue shift of SiCNT-(X/2X) with respect to SiCNT. The higher values of ionic character and solvation energy predicts the solubility of nanostructures in the aqueous medium. In comparison to all analyzed systems, the findings of the ionic character, solvation, and sensing mechanism indicate SiCNT-(2NH2) system to be most favorable drug delivery nanocarrier. These findings suggest that increasing the concentration of −NH2 functional groups on the side wall of silicon carbide nanotubes helps to develop a promising and efficient targeted drug delivery system to deliver specific molecular cargo to the cells mitigating toxicity associated with nanotubes, thereby enhancing the outcomes of cancer treatment. Furthermore, surface functionalization of silicon carbide nanostructures could improve their potential solubility parameterized by higher values of dipole moment and solvation energy together with enhanced biocompatibility leading to the desired therapeutic effect.

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Section: Resultsmentioning

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Chemical Functionalization of Silicon Carbide Nanotube (SiCNT): First Principles DFT Study

Adharsh,

Akash,

Balaji

et al. 2023

ECS J. Solid State Sci. Technol.

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“…To this aim, molecular properties have been evaluated for the original furanone and two of 5H derivatives to explore the effects of structural modifications in addition to molecular orbital properties of new structures (Table 1). Knowledge about subatomic unites properties for chemical structures could help to provide new structures based on desired proposes, which are very much important to introduce new compounds especially for treatments of living systems [13][14][15][16][17][18][19][20][21][22][23][24][25].…”

Section: Introductionmentioning

confidence: 99%

Computational Studies of Furanone and its 5Methyl/5Phenyl Derivatives

2020

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The properties for 2(5H)-furanone and 2(5Methyl)-and 2(5Phenyl)furanone derivatives have been explored by computational chemistry approach. The subatomic unit calculations have been done to optimize the models and to evaluate their corresponding properties, in which several achievements have been seen for the investigated models. The energy levels of molecular orbitals indicated the importance of structural modifications for obtaining better electronic properties. To this aim, total energy, energy levels of the highest occupied and the lowest unoccupied molecular orbitals, energy gap, ionization positional, electron affinity, hardness, softness and dipole moment have been evaluated in addition to the original molecular weight and LogP parameters. The results revealed better reactivity and antioxidativity for 2(5Phenyl)furanone in comparison with two other models proposing it for various possible applications in biological systems. Moreover, hardness and softness properties were also seen more favorable for this model. As a conclusion, the importance of furanone could be very much increased regarding structural modification, which could be very well investigated by the computational chemistry approach.

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Theoretical investigation of adsorption of the gabapentin drug on the heteroborospherene

Khezri¹,

Maskanati

Zohrevand

et al. 2021

Struct Chem

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Chemically uracil–functionalized carbon and silicon carbide nanotubes: Computational studies

Abstract: h i g h l i g h t s Single standing hybrid nanotube structures have been constructed. Polarizablity of nanotubes has been increased in the hybrid structures. HOMO-LOMO gaps of nanotubes are almost the same in the gas-phase and water-solvated systems.

Cited by 11 publications

References 43 publications

Chemical Functionalization of Silicon Carbide Nanotube (SiCNT): First Principles DFT Study

Chemical Functionalization of Silicon Carbide Nanotube (SiCNT): First Principles DFT Study

Computational Studies of Furanone and its 5Methyl/5Phenyl Derivatives

Theoretical investigation of adsorption of the gabapentin drug on the heteroborospherene

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