DFT investigation of temozolomide drug delivery by pure and boron doped C<sub>24</sub> fullerene-like nanocages

Tamafo Fouegue, Aymard Didier; de Paul Zoua, Vincent; Kounou, Gervais Ndongo; Ndjopme Wandji, Brice Laure; Ghogomu, Julius Numbonui; Ntieche, Rahman Abdoul

doi:10.1039/d3na00402c

Cited by 5 publications

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“…In that spirit, the drug delivery process for TMZ was investigated by employing fullerene-like nanocarriers. 38,39 According to the literature, the potential of Be 12 O 12 as a drug delivery system for TMZ anticancer drugs has not been reported yet. Thus, the tendency of Be 12 O 12 toward adsorbing TMZ anticancer drug was thoroughly elucidated and comparatively addressed with the B 12 N 12 analog for the first time.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Essentially, the side effects of drugs can be minimized by applying nanocarriers that deliver drugs with specific concentrations to a limited number of cells without affecting other cells. In that spirit, the drug delivery process for TMZ was investigated by employing fullerene-like nanocarriers. , …”

Section: Introductionmentioning

confidence: 99%

“…In that spirit, the drug delivery process for TMZ was investigated by employing fullerene-like nanocarriers. 38 , 39 …”

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%

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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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Pristine and Si-doped fullerene-C24 as a novel nanosorbent for the adsorption and removal of primidone from wastewater: A DFT study

Obaidullah,

Alhowyan,

Mahdi

2024

Diamond and Related Materials

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DFT investigation on the application of a thiol-protected gold cluster Au12(SCH3)9+ toward adsorption of temozolomide

Ma,

Liu,

Chen

et al. 2024

Journal of Molecular Liquids

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DFT investigation of temozolomide drug delivery by pure and boron doped C₂₄ fullerene-like nanocages

Abstract: In this paper, the DFT/M05-2X-D3/6-31+G(d,p) theoretical chemistry method is used to probe the adsorption ability of pure and boron doped C24 toward temozolomide (TMZ) anticancer drug. The study is conducted...

Cited by 5 publications

References 50 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

Pristine and Si-doped fullerene-C24 as a novel nanosorbent for the adsorption and removal of primidone from wastewater: A DFT study

DFT investigation on the application of a thiol-protected gold cluster Au12(SCH3)9+ toward adsorption of temozolomide

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DFT investigation of temozolomide drug delivery by pure and boron doped C24 fullerene-like nanocages

Abstract: In this paper, the DFT/M05-2X-D3/6-31+G(d,p) theoretical chemistry method is used to probe the adsorption ability of pure and boron doped C24 toward temozolomide (TMZ) anticancer drug. The study is conducted...

Cited by 5 publications

References 50 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

Pristine and Si-doped fullerene-C24 as a novel nanosorbent for the adsorption and removal of primidone from wastewater: A DFT study

DFT investigation on the application of a thiol-protected gold cluster Au12(SCH3)9+ toward adsorption of temozolomide

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DFT investigation of temozolomide drug delivery by pure and boron doped C₂₄ fullerene-like nanocages