Exploring the impact of metal doping on drug delivery efficiency in g-C₃N₄ systems

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-06-22 DOI:10.1016/j.comptc.2025.115338

Nahed H. Teleb , Mahmoud A.S. Sakr , Omar H. Abd-Elkader , Hazem Abdelsalam , Qinfang Zhang

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Abstract

This study investigates metal doping's impact on g-C₃N₄’s structural, electronic, and drug delivery properties. Using computational methods, we examine adsorption behaviour, electronic modifications, and release kinetics of metal-doped g-C₃N₄ with anticancer drugs thioguanine and cisplatin. Metal doping alters electronic structure, enhancing drug-carrier interactions and enabling controlled release. This work is novel in its comprehensive computational evaluation of multiple dopants within the g-C₃N₄ framework for drug delivery applications—an area that remains largely unexplored. Adsorption energies show strong binding for Ca/Mg-doped systems, favouring drug retention, while Al/Cu doping yields weaker adsorption for targeted release. Aqueous simulations demonstrate solvation weakens adsorption, promoting drug desorption and bioavailability. NCI and NBO analyses reveal doping affects non-covalent interactions, charge redistribution, and orbital hybridization, optimizing drug loading/release. These findings establish metal-doped g-C₃N₄ as a tuneable platform for controlled drug delivery in cancer therapy.

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探讨金属掺杂对g-C₃N₄体系中药物传递效率的影响

研究了金属掺杂对g-C₃N₄结构、电子和给药性能的影响。使用计算方法，我们研究了金属掺杂的g-C₃N₄与抗癌药物硫鸟嘌呤和顺铂的吸附行为、电子修饰和释放动力学。金属掺杂改变了电子结构，增强了药物载体的相互作用并实现了控制释放。这项工作是新颖的，它在药物递送应用的g-C₃N₄框架内对多种掺杂剂进行了全面的计算评估——这是一个很大程度上尚未探索的领域。Ca/ mg掺杂体系的吸附能较强，有利于药物保留，而Al/Cu掺杂体系的吸附能较弱，有利于靶向释放。水溶液模拟表明，溶剂化削弱了吸附，促进了药物的解吸和生物利用度。NCI和NBO分析表明，掺杂影响非共价相互作用、电荷再分配和轨道杂化，优化药物装载/释放。这些发现建立了金属掺杂g-C₃N₄作为癌症治疗中受控药物输送的可调平台。

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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.