Simulating a heteroatomic CBN fullerene-like nanocage towards the drug delivery of fluorouracil

Yousefi, Mohammad; Rad, Mehdi Salehi; Shakibazadeh, Romina; Ghodrati, Leila; Kachoie, Mehrdad Ataie

doi:10.1080/08927022.2022.2086252

Cited by 7 publications

(4 citation statements)

References 62 publications

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“…Nanocarriers are anticipated to enhance the solubility of drugs within the body. , Due to their small size, nanocarriers are able to easily penetrate the cell barrier and deliver drugs in significant concentration . Besides, nanocarriers show promising properties such as good biocompatibility and high drug-loading capacity. , Fullerene and fullerene-like nanocarriers have theoretically been applied in the drug delivery process. , Indeed, symmetrical metal oxides (i.e., Mg 12 O 12 , Be 12 O 12 , and Zn 12 O 12 ) have attracted attention due to their unique properties related to the ionic character of metal oxide bonds . According to the literature, the adsorption performance of metal oxides toward various drugs was investigated .…”

Section: Introductionmentioning

confidence: 99%

“… 13 , 14 Fullerene and fullerene-like nanocarriers have theoretically been applied in the drug delivery process. 15 , 16 Indeed, symmetrical metal oxides (i.e., Mg 12 O 12 , Be 12 O 12 , and Zn 12 O 12 ) have attracted attention due to their unique properties related to the ionic character of metal oxide bonds. 17 According to the literature, the adsorption performance of metal oxides toward various drugs was investigated.…”

Section: Introductionmentioning

confidence: 99%

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A Comparative DFT Investigation of the Adsorption of Temozolomide Anticancer Drug over Beryllium Oxide and Boron Nitride Nanocarriers

Ibrahim,

Rady,

Sidhom

et al. 2024

ACS Omega

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Herein, attempts were made to explore the adsorption prospective of beryllium oxide (Be 12 O 12 ) and boron nitride (B 12 N 12 ) nanocarriers toward the temozolomide (TMZ) anticancer drug. A systematic investigation of the TMZ adsorption over nanocarriers was performed by using quantum chemical density functional theory (DFT). The favorability of Be 12 O 12 and B 12 N 12 nanocarriers toward loading TMZ was investigated through A↔D configurations. Substantial energetic features of the proposed configurations were confirmed by negative adsorption (E ads ) energy values of up to −30.47 and −26.94 kcal/mol for TMZ•••Be 12 O 12 and •••B 12 N 12 complexes within configuration A, respectively. As per SAPT results, the dominant contribution beyond the studied adsorptions was found for the electrostatic forces (E elst = −100.21 and −63.60 kcal/mol for TMZ•••B 12 N 12 and •••Be 12 O 12 complexes within configuration A, respectively). As a result of TMZ adsorption, changes in the energy of molecular orbitals followed by alterations in global reactivity descriptors were observed. Various intermolecular interactions within the studied complexes were assessed by QTAIM analysis. Notably, a favorable adsorption process was also observed under the effect of water with adsorption energy (E ) ads solvent reaching −28.05 and −22.26 kcal/mol for TMZ•••B 12 N 12 and •••Be 12 O 12 complexes within configuration A, respectively. The drug adsorption efficiency of the studied nanocarriers was further examined by analyzing the IR and Raman spectra. From a sustained drug delivery point of view, the release pattern of TMZ from the nanocarrier surface was investigated by recovery time calculations. Additionally, the significant role of doping by heavy atoms (i.e., MgBe 11 O 12 and AlB 11 N 12 ) on the favorability of TMZ adsorption was investigated and compared to pure analogs (i.e., Be 12 O 12 and B 12 N 12). The obtained data from thermodynamic calculations highlighted that the adsorption process over pure and doped nanocarriers was spontaneous and exothermic. The emerging findings provide a theoretical base for future works related to nanocarrier applications in the drug delivery process, especially for the TMZ anticancer drug.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Comparative DFT Investigation of the Adsorption of Temozolomide Anticancer Drug over Beryllium Oxide and Boron Nitride Nanocarriers

Ibrahim,

Rady,

Sidhom

et al. 2024

ACS Omega

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“…Nanoscale materials have become a technological approach with great potential to be applied in various life aspects [ 1 , 2 ] owing to their exceptional properties. In the vast field of nanomaterials, a wide range of structures, including nanocones [ 3 , 4 ], nanotubes [ 5 , 6 ], fullerenes [ 7 , 8 ], and fullerene-like [ [9] , [10] , [11] , [12] , [13] ], has been utilized for drug adsorption and biosensor applications [ 14 , 15 ]. The adsorption of drug molecules over the exterior surface of fullerene-like structures has a vital role in reducing drug side effects [ 16 ].…”

Section: Introductionmentioning

confidence: 99%

Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study

Rady¹,

Moussa²,

Mohamed³

et al. 2023

Heliyon

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“…Above the various allotropes of carbon, fullerenes [ 16 ] have been proposed as promising candidates for drug carriers, mainly because of their unique spherical molecular shape. There are numerous experimental [ 17 , 18 , 19 , 20 , 21 , 22 , 23 ] as well as theoretical reports [ 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 ], mainly grounded on DFT, associated with the analysis of drug delivery systems made of fullerene derivatives. Nevertheless, the relative computational approximations and predictions regarding the feasibility of using carbon nanomaterials as vehicles for anti-SARS-CoV-2 drugs are much fewer due to the freshness of the corresponding pandemic.…”

Section: Introductionmentioning

confidence: 99%

Fullerene Derivatives for Drug Delivery against COVID-19: A Molecular Dynamics Investigation of Dendro[60]fullerene as Nanocarrier of Molnupiravir

Giannopoulos

2022

Nanomaterials

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In this paper, a theoretical investigation is made regarding the possibility of using a water-soluble derivative of C60 as a drug delivery agent for treating Coronavirus disease 2019 (COVID-19). Molnupiravir is chosen as the transporting pharmaceutical compound since it has already proved to be very helpful in saving lives in case of hospitalization. According to the proposed formulation, a carboxyfullerene known as dendro[60]fullerene is externally connected with two molnupiravir molecules. Two properly formed nitrogen single bonds (N−N) are used as linkers between the dendro[60]fullerene and the two molnupiravir molecules to create the final form of the C60 derivate/molnupiravir conjugate. The energetics of the developed molecular system and its interaction with water and n-octanol are extensively studied via classical molecular dynamics (MD) using the COMPASS II force field. To study the interactions with water and n-octanol, an appropriate periodic amorphous unit cell is created that contains a single C60 derivative/molnupiravir system surrounded by numerous solvent molecules and simulated via MD in room conditions. In addition, the corresponding solvation-free energies of the investigated drug delivery system are computed and set in contrast with the corresponding properties of the water-soluble dendro[60]fullerene, to test its solubility capabilities.

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Simulating a heteroatomic CBN fullerene-like nanocage towards the drug delivery of fluorouracil

Cited by 7 publications

References 62 publications

A Comparative DFT Investigation of the Adsorption of Temozolomide Anticancer Drug over Beryllium Oxide and Boron Nitride Nanocarriers

A Comparative DFT Investigation of the Adsorption of Temozolomide Anticancer Drug over Beryllium Oxide and Boron Nitride Nanocarriers

Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study

Fullerene Derivatives for Drug Delivery against COVID-19: A Molecular Dynamics Investigation of Dendro[60]fullerene as Nanocarrier of Molnupiravir

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