Exploring tiopronin adsorption on pristine and Al/Ga-doped boron nitride nanoclusters: A DFT approach for enhanced drug delivery

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-03-03 DOI:10.1016/j.jmgm.2025.109002

Ebtesam Khodayar , Behnaz Abyaz , Morteza Zare , Ehsan Shakerzadeh , Ernesto Chigo Anota

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引用次数: 0

Abstract

Tiopronin is a thiol-based medication recognized for its antioxidant properties, which may offer therapeutic benefits for various medical conditions. At present, it is utilized for the treatment of cystinuria and rheumatoid arthritis. However, its limited bioavailability poses a significant challenge for broader applications, necessitating high systemic doses to achieve localized therapeutic effects. The incorporation of a drug delivery system could help overcome this issue by allowing for controlled and targeted release. Functionalized B₁₂N₁₂ fullerenes present a promising platform with substantial potential for biomedical applications, particularly in drug delivery. In this study, the effect of loading the tiopronin drug on the structural and electronic properties of pure B₁₂N₁₂, AlB₁₁N₁₂ and GaB₁₁N₁₂ fullerenes nano agent were evaluated using density functional theory in both gas and aqueous environments. The adsorption energy of tiopronin over the fullerenes has been studied through its nucleophilic sites (COOH, NH₂, CO, and SH). Based on our analysis, the adsorption energies are about −1.69, −3.38 and −1.96 eV for the most stable complexes of B₁₂N₁₂, AlB₁₁N₁₂ and GaB₁₁N₁₂, respectively. Electronic analysis showed that the HOMO-LUMO gaps decrease upon drug adsorption, resulting in significant changes in molecular orbital levels and quantum molecular descriptors. Additionally, quantum theory of atoms in molecules (QTAIM) analysis, electron localization function (ELF), and reduced density gradient (RDG) plots were explored to investigate interaction properties.

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.