Study to molecular insight into the role of aluminum nitride nanotubes on to deliver of 5-Fluorouracil (5FU) drug in smart drug delivery

Al-Zuhairy, Saeed A S; Kadhim, Mustafa M.; Shadhar, Mohanad Hatem; Jaber, Nasma A.; Almashhadani, Haider Abdulkareem; Rheima, Ahmed Mahdi; Mousa, Mazin N.; Cao, Yan

doi:10.1016/j.inoche.2022.109617

Cited by 8 publications

(4 citation statements)

References 79 publications

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“…Over the past few years, researchers have focused increasingly on discovering and developing new carbon-free nanomaterials as drug delivery systems. In comparison to carbon nanotubes (CNTs), non-carbon nanotubes seem to be better suited for biological applications, like drug delivery systems [6][7][8]. Non-carbon nanotubes (NTs) can be produced with elements of groups III and V, indicating those elements are crucial materials in the production of these NTs [3,7,9].…”

Section: Introductionmentioning

confidence: 99%

“…In comparison to carbon nanotubes (CNTs), non-carbon nanotubes seem to be better suited for biological applications, like drug delivery systems [6][7][8]. Non-carbon nanotubes (NTs) can be produced with elements of groups III and V, indicating those elements are crucial materials in the production of these NTs [3,7,9]. Amongst, a theoretical prediction of boron nitride nanotubes was published in 1994 by Rubio et al.…”

Section: Introductionmentioning

confidence: 99%

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A dispersion-corrected DFT calculations on encapsulation of Favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

Al-Barakati

Al−Qurashi

Safi

et al. 2023

Preprint

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Favipiravir (FAV) (6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide) is one of the most effective antiviral drugs which is cited for action against RNA-viral infections of COVID-19. In this study, Density Functional Theory (DFT) calculations were used to investigate three nanotubes (NTs) with FAV drug as delivery systems. The encapsulated systems (ESs) consisting of FAV drug inside carbon-carbon, aluminum nitride, and boron nitride. At B3LYP-D/6-31G(d,p) and CPCM/B3LYP-D/6-31G(d,p), the optimization of NTs, FAV and its tautomeric forms, and six ESs were investigated in gas and water environments. Five tautomeric forms of FAV were investigated, two keto forms (K1 and K2) and three enol forms ( (E1, E2, and E3). The results revealed that E3 and K2 isomeric forms represented the most stable structures in both media; thus, these two forms were encapsulated into the NTs. The stability and the synthesis feasibility of NTs have been proven by calculating their interaction energies. Noncovalent interactions (NCIs) were investigated in the ESs to show the type of NCI with the molecular voids. The binding energies, thermochemical parameters, and recovery times were investigated to understand the mechanism of FAV encapsulation and release. The encapsulated AlNNT systems are more favorable than those of BNNTs and CNTs in gas and aqueous environments with much higher binding energies. The quantum theory of atoms in molecules (QTAIM) and recovery time analysis revealed the easier releasing of E3 from AlNNT over K2 form. Based on molecular docking simulations, we found that E3 and K2 FAV forms showed a high level of resistance to SARS-CoV-6M3M/6LU7/6W9C proteases.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A dispersion-corrected DFT calculations on encapsulation of Favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

Al-Barakati

Al−Qurashi

Safi

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…In comparison to carbon nanotubes (CNTs), non-carbon nanotubes seem to be better suited for biological applications, like drug delivery systems [ 6 – 8 ]. Non-carbon nanotubes (NTs) can be produced with elements of groups III and V, indicating those elements are crucial materials in the production of these NTs [ 3 , 7 , 9 ]. Among, a theoretical prediction of boron nitride nanotubes was published in 1994 by Rubio et al [ 10 ], by finding that the hexagonal phase of cubic boron nitride (BN) exhibits similar properties to those of graphite-type carbon.…”

Section: Introductionmentioning

confidence: 99%

A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

et al. 2023

View full text Add to dashboard Cite

Favipiravir (FAV) (6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide) is one of the most effective antiviral drugs which is cited for action against RNA-viral infections of COVID-19. In this study, density functional theory (DFT) calculations were used to investigate three nanotubes (NTs) with FAV drug as delivery systems. The encapsulated systems (ESs) consist of FAV drug inside carbon–carbon, aluminum nitride, and boron nitride. At B3LYP-D/6-31G(d,p) and CPCM/B3LYP-D/6-31G(d,p), the optimization of NTs, FAV, and its tautomeric forms and six ESs was investigated in gas and water environments. Five tautomeric forms of FAV were investigated, two keto forms (K1 and K2) and three enol forms (E1, E2, and E3). The results revealed that E3 and K2 isomeric forms represented the most stable structures in both media; thus, these two forms were encapsulated into the NTs. The stability and the synthesis feasibility of NTs have been proven by calculating their interaction energies. Non-covalent interactions (NCIs) were investigated in the ESs to show the type of NCI with the molecular voids. The binding energies, thermochemical parameters, and recovery times were investigated to understand the mechanism of FAV encapsulation and release. The encapsulated AlNNT systems are more favorable than those of BNNTs and CNTs in gas and aqueous environments with much higher binding energies. The quantum theory of atoms in molecules (QTAIM) and recovery time analysis revealed the easier releasing of E3 from AlNNT over K2 form. Based on molecular docking simulations, we found that E3 and K2 FAV forms showed a high level of resistance to SARS-CoV-6M3M/6LU7/6W9C proteases. Supplementary Information The online version contains supplementary material available at 10.1007/s11224-023-02182-4.

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“…Nanomaterials in Biosensor Development Several materials are thought to be suitable for manufacturing nano biosensors. To be developed in large quantities (biosensing materials) must be biocompatible, reasonable, and reproducible 11) . The main feature of nanomaterials is that they have at least one external dimension in the 1 -100 nm 12) .…”

Section: Introductionmentioning

confidence: 99%

Nanoarchitectonics with NADPH Catalyst and Quantum Dots Copper Sulfide on Titanium Dioxide Nano-sheets Electrode for Electrochemical Biosensing of Sorbitol Detection

et al. 2022

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signal into another, allowing easy quantitative measurement. The biosensor reader is connected to the associated electronics or information processors, which display the results user-friendly 3) . A biosensor comprises three fundamental components: a transducer, a bio receptor, and a locator, and it is an electronic system that includes a signal amplifier utilized to identify essential metabolites, immunological atoms, and an assortment of other materials 4,5) .

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Study to molecular insight into the role of aluminum nitride nanotubes on to deliver of 5-Fluorouracil (5FU) drug in smart drug delivery

Cited by 8 publications

References 79 publications

A dispersion-corrected DFT calculations on encapsulation of Favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

A dispersion-corrected DFT calculations on encapsulation of Favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

Nanoarchitectonics with NADPH Catalyst and Quantum Dots Copper Sulfide on Titanium Dioxide Nano-sheets Electrode for Electrochemical Biosensing of Sorbitol Detection

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