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Rezaei–Sameti, M.

doi:10.26655/ajnanomat.2019.4.3

Cited by 2 publications

(2 citation statements)

References 27 publications

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“…This enhancement of energy gap of the DES by inclusion within the structure of BNNT (complex) is related to the decreasing of the reactivity of complex as compared to pristine DES. Furthermore, it could be concluded that the conductivity and optical properties of the complex was improved as compared to pristine BNNT since the gap energy were increased following introducing of DES drug into the nanotube [50].…”

Section: Optimized Structuresmentioning

confidence: 99%

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

Hosseinzadeh

Masoudi

Masnabadi

et al. 2022

Mater. Res. Express

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In this research, the encapsulation and intermolecular non-bonded interactions of an anticancer drug, Diethylstilbestrol (DES), into the inner surfaces of BNNT (8,8-12) were investigated. All Density Functional Theory (DFT) calculations were performed in a gas phase. So, this research focuses on intermolecular hydrogen bonding, van der Waals and steric interactions between active sites of the BNNT and DES by quantum theory of atom in molecule (QTAIM) theory. QTAIM and non-covalent interaction index (NCI) analyses showed the interactions between the DES drug and the BNNT nanotube. The HOMO-LUMO orbitals, Density of States (DOS) plots, and reduced density gradient (RDG) analyses were carried out to determine the effect of DES adsorption into the nanotube. Furthermore, the effect of the abovementioned interactions between the DES and BNNT (8,8-12) on the electronic characteristics, and natural charges have also been estimated. Based on the results, the thermodynamic parameters of BNNT (8,8-12)/DES are in very close agreement with the NCI analysis and showed that the BNNT (8,8-12) adsorb DES via a physisorption process rather than chemical one and the sorption procedure was exothermic in benign and thermodynamically favorable. Therefore, the use of BNNT (8,8-12) as a carrier for DES drug has been confirmed theoretically.

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Section: Optimized Structuresmentioning

confidence: 99%

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

Hosseinzadeh

Masoudi

Masnabadi

et al. 2022

Mater. Res. Express

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“…The 8-HQs drug has shown interesting properties as a fungicide, bactericide antituberculosis agents, antineoplastic activity, metal-related diseases, and ant proliferative [41][42][43][44][45]. Following our previous works [46][47][48][49][50][51][52][53][54][55], in this project, we intend to study the interaction and adsorption of 8-HQ drug with pristine, Cu and Ni decorated B12N12 nanocage to evaluate its efficiency in identifying the drug and its delivery properties. By using the outputs of this study, it can be suggested the sensitive sensors or delivery for 8-HQs drug.…”

Section: Introductionmentioning

confidence: 99%

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2022

Asian J. Nanosci. Mater.

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In the current work, the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at ωB97XD/Lanl2DZ level of theory was accomplished to study the effects of Cu and Ni decorated on Boron nitride nanocage (B12N12) on the interaction of 8-hydroxyquinoline (8-HQ) drug as a novel candidate for drug delivery. The adsorption energy and thermodynamic results demonstrated that the adsorption of 8-HQ drug from O and N sites on the surface of nanocage was more favorable than other sites, and with decorating Cu and Ni atoms, the adsorption process of the 8-HQ drug was exothermic and spontaneous on the nanocage surface. The gap energy and global hardness values of the Ni and Cu decorated B12N12 nanocage was smaller than the pristine B12N12 nanocage, so the conductivity and reactivity of nanocage in this state was more than that the other states. The atom in molecule (AIM), reduced density gradient plots (RDG), and electron localized function (ELF) results confirmed that the nature of bonding between 8-HQ drugs with B12N12 nanocage was partially covalent or electrostatic. The UV-visible results revealed that with decorating Cu and Ni atoms, the optical properties of the system alter significantly from pure state. The results of this study can be used to make a novel sensitive sensor and novel drug delivery carriers for the 8-HQ drug..

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Cited by 2 publications

References 27 publications

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

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