Characterization of self-aggregated mitomycin C onto the boron-nitride nanotube as a drug delivery carrier: A molecular dynamics investigation

Mashatooki, Mohaddeseh Habibzadeh; Ghalami‐Choobar, Bahram

doi:10.1016/j.molliq.2021.116065

Cited by 8 publications

(4 citation statements)

References 34 publications

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“…These findings support the use of chemically modified BNNTs in biological applications, particularly the development of BNNT-based drug delivery systems [123]. Another similar study investigated that Mitomycin C (MMC) which is known to generate reactive oxygen species was efficiently immobilized and adsorbed on the surface of BNNTs to use them in the anticancer drug delivery system [124]. MMCs were shown to be self-aggregated on the BNNT based on the energetic analysis.…”

Section: Use Of Bnnts In Biomedical Applicationsmentioning

confidence: 57%

Properties and applications of boron nitride nanotubes

et al. 2022

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Nanomaterials have received increasing attention due to their controllable physical and chemical properties and their improved performance over their bulk structures during the last years. Carbon nanostructures are one of the most widely searched materials for use in different applications ranging from electronic to biomedical because of their exceptional physical and chemical properties. However, BN nanostructures surpassed the attention of the carbon-based nanostructure because of their enhanced thermal and chemical stabilities in addition to structural similarity with the carbon nanomaterials. Among these nanostructures, one dimensional-BN nanostructures are on the verge of development as new materials to fulfill some necessities for different application areas based on their excellent and unique properties including their tunable surface and bandgap, electronic, optical, mechanical, thermal and chemical stability. Synthesis of high quality boron nitride nanotubes (BNNTs) in large quantities with novel techniques provided greater access, and increased their potential use in nanocomposites, biomedical fields and nanodevices as well as hydrogen uptake applications. In this review, properties and applications of one-dimensional BN (1D) nanotubes, nanofibers and nanorods in hydrogen uptake, biomedical field and nanodevices are discussed in depth. Additionally, research on native and modified forms of BNNTs and also their composites with different materials to further improve electronic, optical, structural, mechanical, chemical and biological properties are also reviewed. BNNTs find many applications in different areas, however, they still need to be further studied for improving the synthesis methods and finding new possible future applications.

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Section: Use Of Bnnts In Biomedical Applicationsmentioning

confidence: 57%

Properties and applications of boron nitride nanotubes

et al. 2022

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“…Figure 2 shows the most stable complex structures optimized at the theoretical level of B3LYP-D3(BJ)/6-311G (d,p). The adsorption energy of drug and carrier complexes were calculated at M06-2X-D3/6-311+G(2d,p) [53] method. In addition, the E g , 4H, 4G, and ω of related complexes in Table 2 were calculated to investigate the effect of considered fullerenes adsorption on 6TG drug reactivity.…”

Section: Adsorption Energy Analysismentioning

confidence: 99%

“…To further analyze the formation mechanism of these four complexes, IGMH analysis was performed, and isosurfaces of different colors were used to show the type and intensity of frontal interaction between 6TG drugs and fullerene carriers. [53] Figure 7 shows the interaction types of the 6TG drug and fullerene interaction regions represented by the mapping function sign (λ 2 )ρ coloring method in the IGMH diagram. [70] Combined with the IGMH diagram and Figure 7, we can see that the interaction region between the 6TG drug and C60 fullerene is shown in green, indicating a Van der Waals interaction.…”

Section: And C59x-6tgmentioning

confidence: 99%

Density functional study of transition metal (Fe,Co,Ni)‐doped C60 fullerenes as 6‐thioguanine delivery system

Liang

et al. 2023

Applied Organom Chemis

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The aim of this work is to investigate the adsorption and release mechanism of 6-thioguanine (6TG) on transition metal (Fe,Co,Ni)-doped C60 and C60 fullerene nanomaterials by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to better understand the targeted drug delivery performance of fullerene to 6TG anticancer drug. The adsorption energy, solvation energy, and related chemical properties were calculated.According to thermodynamic analysis, the interaction between 6TG drug and fullerene nanocarriers is exothermic and spontaneous. Density of state (DOS) and natural bonding orbital (NBO) analyses showed that during the adsorption process of 6TG drug on the surface of fullerene, 6TG was the charge donor and fullerene was the charge acceptor. Atoms in molecule (AIM) and independent gradient model based on Hirshfeld partition (IGMH) analyses revealed Van der Waals and hydrogen bond interactions between the 6TG drug and fullerenes. In addition, fullerenes doped with transition metals can increase the solvation effect of the 6TG drug and shorten its release time from fullerenes. These results indicate that transition metal (Fe,Co,Ni)-doped C60 fullerene can be the promising anticancer drug delivery system for 6TG.

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“…The Lennard-Jones “12-6” potential parameters ε and σ for the BNNS atoms were previously reported in the literature. 81 At the first step, we put 4 PX molecules in a box with dimensions of (57.52 Å × 38.51 Å × 50.99 Å) to equilibrate the system. During the minimization of the system, bad contacts have been removed at 0 K. During the heating step, the system's temperature was brought to 310 K. The final 50 ns MD simulation has been done.…”

Section: Computational Detailsmentioning

confidence: 99%