Chemical reactivity and adsorption properties of pro-carbazine anti-cancer drug on gallium-doped nanotubes: a quantum chemical study

Ghoreishi, Reza; Kia, M.

doi:10.1007/s00894-018-3914-2

Cited by 11 publications

(5 citation statements)

References 44 publications

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“…In essence, Table shows that the interaction of the system at the F and O interaction sites showed a proportionate decrease in the HOMO cum LUMO values as further elucidated by the isosurfaces shown in Figure a,b. As such, Au@F and Au@O were observed to have the least chemical softness compared to Os@F and Os@O; thus an increased chemical softness renders Os@F and Os@O more chemically reactive and highly polarized . Additionally, the B12N12-decorated Pt was observed to have HOMO and LUMO values of −6.4763 and −3.3116 eV, respectively, and an energy gap of 3.1647 eV.…”

Section: Resultsmentioning

confidence: 95%

Section: Molecular Thermodynamicsmentioning

confidence: 97%

“…As such, Au@F and Au@O were observed to have the least chemical softness compared to Os@F and Os@O; thus an increased chemical softness renders Os@F and Os@O more chemically reactive and highly polarized. 49 Additionally, the B12N12-decorated Pt was observed to have HOMO and LUMO values of −6.4763 and −3.3116 eV, respectively, and an energy gap of 3.1647 eV. After interaction of the decorated system with F and O, a pronounced decrease in the HOMO, LUMO, and energy gap values was observed; the electronegativity after interaction was observed to be (mathematically) higher compared to before interaction suggesting increased electron-donating potential of the postinteraction systems: Pt@F and Pt@O.…”

Section: Molecular Thermodynamicsmentioning

confidence: 99%

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Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Chukwuemeka

Louis

Benjamin

et al. 2023

ACS Appl. Bio Mater.

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In view of the research-substantiated comparative efficiency of nontoxic and bioavailable nanomaterials synergic with human systems for drug delivery, this work was aimed at studying the comparative efficiency of transition metal (Au, Os, and Pt)-decorated B 12 N 12 nanocages in the adsorption of fluorouracil (5Fu), an antimetabolite-classed anticarcinogen administered for cancers of the breast, colon, rectum, and cervix. Three different metal-decorated nanocages interacted with 5Fu drug at the oxygen (O) and fluorine (F) sites, resulting in six adsorbent−adsorbate systems whose reactivity and sensitivity were investigated using density functional theory computation at the B3LYP/def2TZVP level of theory with special emphasis on the structural geometry, electronic, and topology analysis as well as the thermodynamic properties of the systems. While the electronic studies predicted Os@F as having the lowest and most favorable E gp and E ad of 1.3306 eV and −11.9 kcal/mol, respectively, the thermodynamic evaluation showed Pt@F to have the most favorable thermal energy (E), heat capacity (C p ), and entropy (ΔS) values as well as negative ΔH and ΔG while the adsorption studies showed that the greatest degree of chemisorption with E ad magnitude of −204.5023 kcal/mol was observed in energies ranging from −12.0 to 138.4 kcal/mol with Os@F and Au@F at the lower and upper borders. The quantum theory of atoms in molecules results show that the six systems had noncovalent interactions as well as a certain degree of partial covalency but none showed covalent interaction while the noncovalent interaction analysis corroborated this by showing that the six systems had favorable interactions, though of varying degrees, with very little trace of steric hindrance or electrostatic interactions. Overall, the study showed that notwithstanding the good performance of the six adsorbent systems considered, the Pt@F and Os@F showed the most favorable potential for the delivery of 5Fu.

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Section: Resultsmentioning

confidence: 95%

Section: Molecular Thermodynamicsmentioning

confidence: 97%

Section: Molecular Thermodynamicsmentioning

confidence: 99%

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Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Chukwuemeka

Louis

Benjamin

et al. 2023

ACS Appl. Bio Mater.

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“…BNNTs have a central channel that could be loaded with growth factors, which can gradually diffuse depending on the magnitude of interactions between the growth factor and the BNNT walls. Several computational studies have been performed for understanding the potential of BNNTs to serve as a carrier for delivering various anti-cancer drugs like carboplatin [104,105], 5-aminolevulinic acid [106], tegafur [107], 5-fluorouracil [108,109], mitomycin C [110], gemcitabine [111], docetaxel [112], hydroxyurea [113], amino-derived platinum complex [114], pro-carbazine [115], floxuridine [116] and amino acids. Molecular dynamics (MD) and density-functional theory techniques provide insights on the adsorption of the drugs inside and outside the nanotubes by varying parameters like chirality, diameter, length and temperature.…”

Section: Potential Role Of Bnnts As a Growth Factor Delivery Systemmentioning

confidence: 99%

Boron nitride nanotube scaffolds: emergence of a new era in regenerative medicine

Anandhan

Krishnan

2021

Biomed. Mater.

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Tissue engineering scaffolds have transformed from passive geometrical supports for cell adhesion, extension and proliferation to active, dynamic systems that can in addition, trigger functional maturation of the cells in response to external stimuli. Such ‘smart’ scaffolds require the incorporation of active response elements that can respond to internal or external stimuli. One of the key elements that direct the cell fate processes is mechanical stress. Different cells respond to various types and magnitudes of mechanical stresses. The incorporation of a pressure-sensitive element in the tissue engineering scaffold therefore, will aid in tuning the cell response to the desired levels. Boron nitride nanotubes (BNNTs) are analogous to carbon nanotubes and have attracted considerable attention due to their unique amalgamation of chemical inertness, piezoelectric property, biocompatibility and, thermal and mechanical stability. Incorporation of BNNTs in scaffolds confers them with piezoelectric property that can be used to stimulate the cells seeded on them. Biorecognition and solubilization of BNNTs can be engineered through surface functionalization with different biomolecules. Over the years, the importance of BNNT has grown in the realm of healthcare nanotechnology. This review discusses the salient properties of BNNTs, the influence of functionalization on their in vitro and in vivo biocompatibility, and the uniqueness of BNNT-incorporated tissue engineering scaffolds.

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“…The selection of suitable carrier based on nanomaterials plays an important role in drug delivery. To achieve this, many research groups have proposed various carriers to deliver drugs into target cells [1][2][3][4][5][6] . In fact, drug molecules can combine with the carrier both chemically and physically under various conditions.…”

Section: Introductionmentioning

confidence: 99%

Carbamazepine drug using multi walled carbon nanotubes

Mohammadi¹,

Vadi²,

Bagehri³

et al. 2023

Pharm Adv

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Todays, nanomaterial-based drug delivery systems can help to control the release of drugs. In this study, multiwalled carbon nanotubes (MWCNTs) were used as reliable carriers to enhance the delivery of carbamazepine (CBZ). The adsorption of the CBZ drugs on the MWCNTs was determined using three adsorption models, such as Langmuir, Freundlich, and Temkin. High values of isothermal constant (b) and separation factor (RL) confirm strong and reliable adsorption of the CBZ drug with concentration of 60 mg L -1 at 303 Kelvin in acidic medium.Another important point is that the adsorption value decreases with increasing pH. The negative value of enthalpy (ΔH) based on Vant-Hoff equation shows that the adsorption of the CBZ drugs on the MWCNTs exhibits fast pseudo-first order kinetics and exothermic process in 90 minutes. Moreover, the negative value of Gibbs free energy (ΔG) shows that the adsorption M a n u s c r i p t a c c e p t e d f o r p u b l i c a t i o n of the CBZ drug on the MWCNTs is a spontaneous process. Therefore, all the above parameters indicate that the MWCNTs can be considered as a reliable carrier for the adsorption, transfer, and controlled release of the CBZ drugs into the target cells with little side effects.

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Chemical reactivity and adsorption properties of pro-carbazine anti-cancer drug on gallium-doped nanotubes: a quantum chemical study

Cited by 11 publications

References 44 publications

Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Boron nitride nanotube scaffolds: emergence of a new era in regenerative medicine

Carbamazepine drug using multi walled carbon nanotubes

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Chemical reactivity and adsorption properties of pro-carbazine anti-cancer drug on gallium-doped nanotubes: a quantum chemical study

Cited by 11 publications

References 44 publications

Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Boron nitride nanotube scaffolds: emergence of a new era in regenerative medicine

Carbamazepine drug using multi walled carbon nanotubes

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Product

Resources

About

Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Therapeutic Potential of B₁₂N₁₂-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials