A novel pentagonal BCN monolayer for sensing and drug delivery of nitrosourea and hydroxyurea anticancer drugs: A DFT outlook

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 173, С. 108109 - 108109

Опубликована: Янв. 8, 2024

Язык: Английский

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Metal-doped fullerenes as promising drug carriers of hydroxycarbamide anticancer: Insights from density functional theory

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100347 - 100347

Опубликована: Окт. 17, 2023

Assessing an idea of metal-doped fullerenes (MF) as promising drug carriers hydroxycarbamide (Hyd) anticancer was done in this work by performing density functional theory (DFT) calculations. A model carbon fullerene doped each iron (Fe), nickel (Ni), and zinc (Zn) transition metal atoms to provide enhanced FeF, NiF, ZnF for working towards the Hyd regarding delivery issues. The were optimized their evaluated features indicated a possibility occurrence MF → Hyd@MF mechanism through involving O…M H…C interactions from side side. longest recovery time duration supposed be found Hyd@ZnF complex because largest strength highest conductance rate variation Hyd@NiF smallest energy gap. However, all models reasonable level formations electronic variations monitored approaching sensing or detecting function. In regard, suitable issues formation interacting Hyd@FeF, Hyd@NiF, complexes meaningful levels structural features.

Язык: Английский

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In-depth study on the influence of copper oxidation state on the adsorption of azole corrosion inhibitors: experimental, theoretical calculation, and mechanism analysis

Applied Surface Science, Год журнала: 2025, Номер 703, С. 163427 - 163427

Опубликована: Май 3, 2025

Язык: Английский

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Density functional theory assessments of an iron-doped graphene platform towards the hydrea anticancer drug delivery

Diamond and Related Materials, Год журнала: 2023, Номер 141, С. 110683 - 110683

Опубликована: Ноя. 30, 2023

Язык: Английский

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Feasibility of nitride-based nanocages for the targeted delivery of ifosfamide: a DFT exploration

New Journal of Chemistry, Год журнала: 2024, Номер 48(35), С. 15599 - 15609

Опубликована: Янв. 1, 2024

Schematic diagram of prospective targeted drug delivery approach for ifosfamide using nitride-based nanocage.

Язык: Английский

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Understanding the adsorption performance of hetero-nanocages (C₁₂–B₆N₆, C₁₂–Al₆N₆, and B₆N₆–Al₆N₆) towards hydroxyurea anticancer drug: a comprehensive study using DFT

Nanoscale Advances, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

Cancer is a paramount health challenge to global health, which forms tumors that can invade nearby tissues and spread neighboring cells. Recently, nanotechnology has been used control the growth of cancer, in anticancer drugs are delivered cancerous cells

Язык: Английский

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Computational assessments of sumanene-hydroxyurea conjugations for proposing a novel drug design and delivery platform

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100365 - 100365

Опубликована: Ноя. 3, 2023

Sumanene-hydroxyurea (SUM-HYD) conjugations were assessed based on the density functional theory (DFT) computational assessments for proposing a novel drug design and delivery platform. The structural geometry optimizations electronic molecular orbital features evaluations done to assess investigated systems. results indicated existence of semi-cup-like structure SUM counterpart, in which in-side out-side surface participated interactions with HYD counterpart yield SHi SHo complexes SUM-HYD conjugation. analyzed models involving finally obtained configurations revealed better suitability conjugation comparison Additionally, lower hardness even singular substance. Furthermore, recognizable by sensing functions towards Assessing impacts water ethanol media Gibbs free energy stability both priority medium. As result, stabilized their benefits formations such conjugated systems approaching

Язык: Английский

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A facile platform of kidney failure detection through the creatinine biomarker adsorption by a zinc-doped nanocone along with computational assessments

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1235, С. 114553 - 114553

Опубликована: Март 11, 2024

Язык: Английский

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Unveiling the effects of azimuthal angle and superimposed magnetic bias fields on the nonlinear magnetization dynamics of superparamagnetic nanoparticles

The European Physical Journal Plus, Год журнала: 2024, Номер 139(3)

Опубликована: Март 16, 2024

Язык: Английский

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Density functional theory analyses of pyrazinamide adsorption by the assistance of iron-decorated metallofullerenes for assessing the drug delivery insights

Chemical Physics, Год журнала: 2024, Номер 585, С. 112374 - 112374

Опубликована: Июль 2, 2024

Язык: Английский

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