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

ACS Omega, Год журнала: 2024, Номер 9(23), С. 25203 - 25214

Опубликована: Май 30, 2024

Herein, attempts were made to explore the adsorption prospective of beryllium oxide (Be12O12) and boron nitride (B12N12) nanocarriers toward temozolomide (TMZ) anticancer drug. A systematic investigation TMZ over was performed by using quantum chemical density functional theory (DFT). The favorability Be12O12 B12N12 loading investigated through A↔D configurations. Substantial energetic features proposed configurations confirmed negative (Eads) energy values up −30.47 −26.94 kcal/mol for TMZ•••Be12O12 •••B12N12 complexes within configuration A, respectively. As per SAPT results, dominant contribution beyond studied adsorptions found electrostatic forces (Eelst = −100.21 −63.60 TMZ•••B12N12 •••Be12O12 respectively). a result adsorption, changes in molecular orbitals followed alterations global reactivity descriptors observed. Various intermolecular interactions assessed QTAIM analysis. Notably, favorable process also observed under effect water with (Eadssolvent) reaching −28.05 −22.26 drug efficiency further examined analyzing IR Raman spectra. From sustained delivery point view, release pattern from nanocarrier surface recovery time calculations. Additionally, significant role doping heavy atoms (i.e., MgBe11O12 AlB11N12) on compared pure analogs B12N12). obtained data thermodynamic calculations highlighted that doped spontaneous exothermic. emerging findings provide theoretical base future works related applications process, especially

Язык: Английский

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Quantum Oncology

Quantum Reports, Год журнала: 2025, Номер 7(1), С. 9 - 9

Опубликована: Фев. 18, 2025

Quantum core technologies (computing, sensing, imaging, communication) hold immense promise for revolutionizing cancer care. This paper explores their distinct capabilities in early-stage diagnosis, improved clinical workflows, drug discovery, and personalized treatment. By overcoming challenges such as infrastructure ethical considerations, these processes can unlock faster diagnoses, optimize therapies, enhance patient outcomes.

Язык: Английский

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Site-specific drug delivery: Molecular insights into the pH-dependent dissociation of carbon dot-carnosine peptide conjugates via DFT studies

Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 127186 - 127186

Опубликована: Фев. 1, 2025

Язык: Английский

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Interaction of tautomers of doxorubicin with guanine-cytosine base pair: a density functional theory study

Journal of Molecular Modeling, Год журнала: 2025, Номер 31(4)

Опубликована: Март 3, 2025

Язык: Английский

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Adsorption and gas sensing performances of pristine and Ni-decorated fullerene/inorganic fullerene-like nanocages X12Y12 (X = Al, B and Y = N, P) nanocages toward CO and NO gases: DFT investigations

Structural Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Март 13, 2025

Язык: Английский

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

Journal of Molecular Liquids, Год журнала: 2024, Номер 406, С. 125124 - 125124

Опубликована: Май 25, 2024

Язык: Английский

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DFT investigation of the adsorption and sensing ability of pure, Al and Ca-doped B12N12 nanocages toward thalidomide drug

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 185, С. 108980 - 108980

Опубликована: Окт. 5, 2024

Язык: Английский

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Metal–Metalloid Modified C₃₆ Fullerene: A Dual Role in Drug Delivery and Sensing for Anticancer Chlormethine Explored through DFT and MD Simulations

ACS Omega, Год журнала: 2024, Номер 9(50), С. 49786 - 49803

Опубликована: Дек. 2, 2024

Spurred by the latest developments and growing utilization of zero-dimensional (0D) drug delivery sensors, this investigation examines possibilities 0D C36 fullerene for detection anticancer chlormethine (CHL), overabundance which poses a significant threat to living organisms. This study employs density functional theory ab initio molecular dynamics (AIMD) simulations evaluate gain insights into interaction mechanisms between pristine fullerene, metal–metalloid (MM)-modified (with Al, Fe, B), CHL. It is observed that in gas phase, CHL molecule adsorbs onto fullerenes following order: B–C36 > Fe–C36 Al–C36 C36. However, when considering solvent effect, adsorption energy on increases, indicating chemisorption behavior. implies could be promising candidate applications, particularly drug. In contrast, decreases with presence solvent, resulting intermediate physisorption. Due its minimal recovery time, excellent sensing response, physisorption, shorter interatomic distance compared fullerenes, well-suited as sensor AIMD demonstrate B–C36/CHL Fe–C36/CHL complexes are well-equilibrated highly stable aqueous phase at 300 310 K respectively, no evidence bond breakage or formation. The structural stability observed, even temperature fluctuations, indicates electrostatic interactions robust enough maintain cohesion fragments.

Язык: Английский

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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

Diamond and Related Materials, Год журнала: 2024, Номер unknown, С. 111915 - 111915

Опубликована: Дек. 1, 2024

Язык: Английский

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