Assessing the structural and electronic features of C24, B12C12 and Al12C12 fullerenes for the adsorption of methimazole to develop potential drug delivery systems

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-09-21 DOI:10.1016/j.comptc.2024.114884

A. Ece , M. Mirzaei , Z.S. Ghnim , A.F. Al-Hussainy , A.K. Wabdan , M.J. Saadh , M. Mohany , F. Mascarenhas-Melo

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Abstract

The methimazole (MZOL) adsorption by each of representative C₂₄, B₁₂C₁₂, and Al₁₂C₁₂ fullerenes was investigated based on density functional theory (DFT) calculations in an attempt for developing drug delivery systems. The quantum chemical calculations suggested successful formations of MZOL…C₂₄, MZOL…B₁₂C₁₂, and MZOL…Al₁₂C₁₂ complexes. However, the MZOL drug substance was decomposed in the MZOL…C₂₄ system by shifting one hydrogen atom to the fullerene side whereas the original MZOL structure was remained unchanged in the MZOL…B₁₂C₁₂ and MZOL…Al₁₂C₁₂ complexes; the MZOL…B₁₂C₁₂ was the most stable system even in the water and 1-octanol phases. For the formation of complexes, the sulfur atom of MZOL had the significant role in the interactions and a complementary interaction assisted it. By the electronic molecular orbital features, the studied complexes were distinguishable and the role of fullerene was dominant for managing the whole complex system. These results might be used for a fullerene-based nano-carrier drug delivery system.

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评估 C24、B12C12 和 Al12C12 富勒烯吸附甲巯咪唑的结构和电子特性，以开发潜在的给药系统

基于密度泛函理论（DFT）计算，研究了甲巯咪唑（MZOL）在具有代表性的 C24、B12C12 和 Al12C12 富勒烯中的吸附情况，尝试开发药物输送系统。量子化学计算表明，MZOL...C24、MZOL...B12C12 和 MZOL...Al12C12 复合物的形成是成功的。然而，MZOL...C24 体系中的 MZOL 药物通过将一个氢原子转移到富勒烯一侧而分解，而 MZOL...B12C12 和 MZOL...Al12C12 复合物中的 MZOL 原始结构保持不变；即使在水相和 1-辛醇相中，MZOL...B12C12 也是最稳定的体系。在络合物的形成过程中，MZOL 的硫原子在相互作用中起着重要作用，而互补作用则对其起到辅助作用。根据电子分子轨道特征，所研究的络合物可以区分开来，富勒烯在管理整个络合物体系中起着主导作用。这些结果可用于基于富勒烯的纳米载体给药系统。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.