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 : 2025-06-01 Epub 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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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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二维共价有机框架上紫杉醇和阿霉素共递送的理论见解

基于二维共价有机框架（COFs）的靶向给药系统（DDS）越来越受到人们的关注。然而，关于PTX药物pH响应性释放的2D COFs-based DDS的报道仍然很少。本文采用全原子分子动力学模拟方法系统地研究了PTX分子与COFs载流子之间的相互作用。我们的研究结果表明，COFs的表面和空腔在给药过程中起着不同的作用。对于TTI单层，吸附位点的减少不利于PTX分子的吸附。有趣的是，PTX和DOX联合递送可以增强PTX分子在TTI单层上的吸附，并实现ph响应释放。对于TTI多层膜，空腔增强了药物吸附，同时抑制了PTX的ph响应性释放。我们的研究揭示了基于cofs的PTX药物负载给药系统的机制，为癌症纳米医学的应用提供了一条有前景的途径。

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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.