Boron nitride nanocluster as a carrier for lomustine anticancer drug delivery: DFT and thermodynamics studies

Golipour-Chobar, Elnaz; Salimi, Farshid; Rajaei, Gholamreza Ebrahimzadeh

doi:10.1007/s00706-020-02564-y

Cited by 40 publications

(9 citation statements)

References 45 publications

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“…Computational method used has been reported to accurately predict weak interactions [31] . Thermodynamically, the negatives value obtained for adsorption energy confirms exothermic and spontaneous interaction between the nanocages and the drug molecule this is in line with [36] . High value for adsorption energy describes the strong interaction between the drug molecule and the nanocage.…”

Section: Resultsmentioning

confidence: 56%

“…[31] Thermodynamically, the negatives value obtained for adsorption energy confirms exothermic and spontaneous interaction between the nanocages and the drug molecule this is in line with. [36] High value for adsorption energy describes the strong interaction between the drug molecule and the nanocage. Thus, interactions sites with high adsorption energies for studied nanocages are suitable for the delivery of alendronate drug to target sites.…”

Section: Adsorption Energymentioning

confidence: 99%

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Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

et al. 2023

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The utilization of nanomaterials as efficient delivery systems to specific metabolic sites is essential for harnessing the utmost therapeutic potency of drugs leading to a tremendous quest in the design of efficient drug delivery systems. In this present study, appropriate level of quantum chemical calculation by applying DFT/ωB97XD/6‐311G+ (d, p) method was utilized to investigate the effectiveness of C12N12, and C12P12 nanocages as delivery systems for alendronate drug. The properties of an ideal nano‐delivery system with regards to potential constraints during fabrication are being considered. The highest adsorption energy in C12N12 was observed in interaction site CN_CH −7.355 eV while interaction site CP_CH was observed with the highest Eads −3.518 eV for C12P12. These interaction sites in studied nanocages are suitable for the delivery of alendronate to target site. Our results for energy gap show that studied nanocages are good for the delivery of alendronate drug. The natural bond orbital analysis confirms nanocages and various interactions to be stable. Non‐covalent interaction and quantum theory of atoms in molecules were used to probe the effectiveness of the nanomaterials as delivery materials and confirms strong interaction between drug alendronate and nanocages.

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Section: Resultsmentioning

confidence: 56%

Section: Adsorption Energymentioning

confidence: 99%

Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

et al. 2023

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“…Accordingly, adsorption energy and HOMO‐LUMO energy gap have been calculated. All calculated energies are corrected according to Basis Set Superposition Error (BSSE) [12–14]. To investigate the adsorption process between the adsorbent and an adsorbate molecule, one of the most reliable and often used methods is to examine the adsorption energy ( G ads ) due to the adsorption which can be calculated as Equation ().

G_{ads} = G_{adsorption complex} - (G_{adsorbate} + G_{adsorbent}) + E_{BSSE} .

…”

Section: Computational Detailsmentioning

confidence: 99%

The adsorption behavior of BCl₃SiHCl₃ on aliphatic amine by DFT method

Jin

Han

Qian

et al. 2023

J Chinese Chemical Soc

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Background The removal of trace amount of BCl3 from SiHCl3 by adsorption is an efficient method in manufacture of electronic grade polysilicon. Objective DFT simulations were used to investigate the adsorption mechanism of aliphatic amine adsorbents and to compare the performance of these adsorbents. Methods The adsorption energies, mulliken charges, dipole moments and FMOs of aliphatic amines on SiHCl3 and BCl3 were calculated using the DFT method at the B3LYP/6‐311++G (2d, p) level, and on this basis the factors affecting the adsorption capacity and selectivity were explored in depth. Results The results indicates that these adsorbents show good adsorption performance and high separation efficiency for BCl3. In particular, (CH3)2NH has the highest adsorption capacity for BCl3 at 298 K and 1 atm and achieves effective desorption at high temperatures to allow the adsorbent to be reused. Conclusions The adsorption behaviors are strongly affected by frontier orbitals, dipoles and polarizabilities of aliphatic amines, among which HOMO of amines plays the decisive role for adsorbing BCl3, providing theoretical guidance for adsorbent design associated with removal of BCl3 from SiHCl3.

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“…By an arc-melting method, B 12 N 12 was first synthesized with a band gap of 5.1 eV [ 13 , 14 ]. Afterward, B 12 N 12 was extensively investigated to serve as a nanocarrier of diverse anti-cancer drugs such as Isoniazid [ 6 ], Amphetamine [ 15 ], Lomustine [ 16 ], etc. Consequently, the optical, electronic, and chemical features of the boron nitride (B 12 N 12 ) nanocarrier were thoroughly under study.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study

et al. 2022

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The efficacy of pure and aluminum (Al)-doped boron nitride nanocarriers (B12N12 and AlB11N12) in adsorbing Chlormethine (CM), an anti-cancer drug, was comparatively dissected by means of the density functional theory method. The CM∙∙∙B12N12 and ∙∙∙AlB11N12 complexes were studied within two configurations, A and B, in which the adsorption process occurred via N∙∙∙ and Cl∙∙∙B/Al interactions, respectively. The electrostatic potential affirmations confirmed the opulent ability of the studied nanocarriers to engage in delivering CM via two prominent electrophilic sites (B and Al). Furthermore, the adsorption process within the CM∙∙∙AlB11N12 complexes was noticed to be more favorable compared to that within the CM∙∙∙B12N12 analog and showed interaction and adsorption energy values up to –59.68 and −52.40 kcal/mol, respectively, for configuration A. Symmetry-adapted perturbation theory results indicated that electrostatic forces were dominant in the adsorption process. Notably, the adsorption of CM over B12N12 and AlB11N12 nanocarriers exhibited predominant changes in their electronic properties. An elemental alteration was also revealed for the softness and hardness of B12N12 and AlB11N12 nanocarriers before and following the CM adsorption. Spontaneity and exothermic nature were obviously observed for the studied complexes and confirmed by the negative values of thermodynamic parameters. In line with energetic manifestation, Gibbs free energy and enthalpy change were drastically increased by the Al doping process, with values raised to –37.15 and –50.14 kcal/mol, respectively, for configuration A of the CM∙∙∙AlB11N12 complex. Conspicuous enhancement was noticed for the adsorption process in the water phase more than that in the gas phase and confirmed by the negative values of the solvation energy up to −53.50 kcal/mol for configuration A of the CM∙∙∙AlB11N12 complex. The obtained outcomes would be the linchpin for the future utilization of boron nitride as a nanocarrier.

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Boron nitride nanocluster as a carrier for lomustine anticancer drug delivery: DFT and thermodynamics studies

Cited by 40 publications

References 45 publications

Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

The adsorption behavior of BCl₃SiHCl₃ on aliphatic amine by DFT method

Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study

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Boron nitride nanocluster as a carrier for lomustine anticancer drug delivery: DFT and thermodynamics studies

Cited by 40 publications

References 45 publications

Computational Study of the Interaction of C12P12 and C12N12 Nanocages with Alendronate Drug Molecule

Computational Study of the Interaction of C12P12 and C12N12 Nanocages with Alendronate Drug Molecule

The adsorption behavior of BCl3SiHCl3 on aliphatic amine by DFT method

Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study

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Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

The adsorption behavior of BCl₃SiHCl₃ on aliphatic amine by DFT method