Theoretical insights into the co-delivery of paclitaxel and doxorubicin on two-dimensional covalent organic frameworks

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-27 DOI:10.1016/j.comptc.2025.115216

Jingping Yu , Weishuo Kong , Dali Wang , Yingcai Fan , Yang Liu

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引用次数: 0

Abstract

Targeting drug delivery systems (DDS) based 2D covalent organic frameworks (COFs) have attracted more and more attention. However, there are still few reports on 2D COFs-based DDS with pH responsive release of PTX drugs. In this paper, we systematically studied the interactions between PTX molecules and COFs carrier by all-atom molecular dynamics simulations. Our results suggest that surfaces and cavities of COFs play different roles in drug delivery. For the TTI monolayer, the decrease of adsorption sites is detrimental to the adsorption of PTX molecules. Interestingly, the combined delivery of PTX and DOX can enhance the adsorption of PTX molecules on TTI monolayer and achieve pH-responsive release. For the TTI multilayer, the cavity enhanced the drugs adsorption while inhibiting the pH-responsive release of the PTX. Our study reveals the mechanism of COFs-based drug delivery system loaded with PTX drugs, which provides a promising way for applications in cancer nanomedicine.

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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.