Encapsulation ability of silicon carbide and boron nitride nanotubes for spilanthol molecule

Rodrigues, Ana Maria De Bernardi; Palheta-Júnior, A. R.; Pinheiro, M. S. S.; Marinho, Andrey M. R.; Neto, A. M. J. C.; Gester, Rodrigo; Andrade-Filho, Tarciso

doi:10.1007/s40097-020-00359-5

Cited by 10 publications

(2 citation statements)

References 53 publications

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“…The Partial Density of States (PDOS) is a function that brings reliable information about the electronic structure of the material [78][79][80][81][82][83]. To understand the individual contributions of specific atoms to PDOS and how their contributions change when those atoms are within a chemical group, the O and N atoms were analyzed individually, and their results were plotted against the chemical group curves as Azo (−N=N−), SO 2 , C rings, SO 3 Na(Position 1), and SO 3 Na(Position 2).…”

Section: Pdos Analysismentioning

confidence: 99%

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

et al. 2022

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An experimental and theoretical study based on DFT/TD-DFT approximations is presented to understand the nature of electronic excitations, reactivity, and NLO properties of reactive orange 16 dye (RO16), an azo chromophore widely used in textile and pharmacological industries. The results show that the solvent has a considerable influence on the electronic properties of the material. According to experimental results, the absorption spectrum is noticed by four intense transitions, which have been identified as π → π * states using TD-DFT calculations. However, the TD-DFT

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Section: Pdos Analysismentioning

confidence: 99%

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

et al. 2022

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“…In search of good non-toxic drug nanocarriers, SiC nanotubes are rendered as a better 1-dimensional nanomaterial for drug delivery applications. 1 For targeted drug delivery applications nanocarriers must dissolve in an aqueous (water) medium and should have reduced toxicity. Water is a main ingredient in biological systems, and nanocarriers like CNTs are hydrophobic.…”

mentioning

confidence: 99%

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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Use of a nano-porous gold film electrode modified with chitosan / polypyrrole for electrochemical determination of metronidazole in the Presence of Acetaminophen

Sadeghi

Shabani-Nooshabadi

2022

Chemosphere

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Encapsulation ability of silicon carbide and boron nitride nanotubes for spilanthol molecule

Cited by 10 publications

References 53 publications

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

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

Use of a nano-porous gold film electrode modified with chitosan / polypyrrole for electrochemical determination of metronidazole in the Presence of Acetaminophen

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