计算机辅助研究甲巯咪唑在定制碳化硅纳米笼上的吸附，用于评估潜在的药物输送系统

IF 4.6 2区物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY

Chinese Journal of Physics Pub Date : 2025-05-08 DOI:10.1016/j.cjph.2025.05.008

Mohamed J. Saadh , Chou-Yi Hsu , Hanan H. Ahmed , Ammar K. Wabdan , Mohamed Mohany , Salim S. Al-Rejaie , Mahmoud Mirzaei , Filipa Mascarenhas-Melo

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引用次数: 0

摘要

本研究采用了一种基于铁原子作为掺杂体系的定制碳化硅（SiC）类富勒烯纳米笼来吸附甲巯咪唑（MZOL）药物。通过计算机辅助密度泛函理论（DFT）计算来探索这种定制纳米笼作为潜在药物传递系统的潜在用途，以开发定制药物传递系统。对生成MZOL@SiC配合物的优化体系的结构和电子规格进行了评估。此外，发现掺杂铁原子对MZOL@FeC， MZOL@SiFe和MZOL@Fe模型的形成有重要作用，对MZOL@SiFe的好感度更高。配合物在真空相和水相的合理强度以及电子规格表明，有可能提出一种潜在的MZOL给药系统，以及MZOL的分子吸附和检测特性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

A computer-aided study of methimazole adsorption onto a tailored silicon carbide nanocage for assessing a potential drug delivery system

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A computer-aided study of methimazole adsorption onto a tailored silicon carbide nanocage for assessing a potential drug delivery system

A tailored silicon carbide (SiC) fullerene-like nanocage was used in this work based on the implementation of an iron atom as a dopant system for the adsorption of methimazole (MZOL) drug. Computer-aided density functional theory (DFT) calculations were done to explore the potential use of such a tailored nanocage as a potential drug delivery system regarding the development of a customized drug delivery system. Structural and electronic specifications were evaluated for the optimized systems yielding the formation of MZOL@SiC complexes. Additionally, a significant role of the doped iron atom was found for the formation of MZOL@FeC, MZOL@SiFe, and MZOL@Fe models with a higher favorability for MZOL@SiFe. Reasonable strengths of complexes in both of vacuum and water phases in addition to the electronic specifications indicated a possibility of proposing a potential MZOL drug delivery system for MZOL along with the molecular adsorption and detection features.

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来源期刊

Chinese Journal of Physics 物理-物理：综合

CiteScore

8.50

自引率

10.00%

发文量

361

审稿时长

44 days

期刊介绍： The Chinese Journal of Physics publishes important advances in various branches in physics, including statistical and biophysical physics, condensed matter physics, atomic/molecular physics, optics, particle physics and nuclear physics. The editors welcome manuscripts on: -General Physics: Statistical and Quantum Mechanics, etc.- Gravitation and Astrophysics- Elementary Particles and Fields- Nuclear Physics- Atomic, Molecular, and Optical Physics- Quantum Information and Quantum Computation- Fluid Dynamics, Nonlinear Dynamics, Chaos, and Complex Networks- Plasma and Beam Physics- Condensed Matter: Structure, etc.- Condensed Matter: Electronic Properties, etc.- Polymer, Soft Matter, Biological, and Interdisciplinary Physics. CJP publishes regular research papers, feature articles and review papers.