DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-02 DOI:10.1016/j.comptc.2025.115168

Ali Zamani , Fadhel F. Sead , Irwanjot Kaur , Aziz Kubaev , Seyedeh Tahereh Hamedani , Halimeh Majedi

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Abstract

This study investigates Dimethyl fumarate (DMF) interactions with B₁₂N₁₂ and B₂₄ nanoclusters in gas and aqueous environments using density functional theory (DFT) to assess structural, electronic, and thermodynamic properties. DMF adsorption on B₁₂N₁₂ significantly reduces the energy gap (from 11.14 eV to 7.46 eV in gas and 11.19 eV to 7.96 eV in water), enhancing conductivity and suggesting improved suitability for controlled drug release. Fermi levels shift from −4.35 eV in the pristine state to −5.30 eV upon adsorption, indicating increased electronic stability. In contrast, DMF chemisorption on B₂₄ in water results in minimal energy gap changes (from 6.19 eV to 5.91 eV) and strong, stable binding (adsorption energies up to −124.51 kJ/mol), which may impede controlled release but support prolonged attachment. These results suggest that B₁₂N₁₂ suits applications requiring precise drug release, while B₂₄ may be a stable carrier for sustained delivery.

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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.