Translocation mechanism of anticancer drugs through membrane with the assistance of graphene quantum dot.

IF 5.4 2区医学 Q1 BIOPHYSICS

Colloids and Surfaces B: Biointerfaces Pub Date : 2025-01-01 Epub Date: 2024-10-28 DOI:10.1016/j.colsurfb.2024.114340

Luxi Weng, Hao Ren, Ruru Xu, Jiahao Xu, Jun Lin, Jia-Wei Shen, Yongke Zheng

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引用次数: 0

Abstract

In recent years, as a new type of quasi-zero-dimensional nanomaterials, graphene quantum dots (GQDs) have shown excellent performance in advanced drug targeted delivery and controlled release. In this work, the delivery process of model drugs translocating into POPC lipid membrane with the assistance of GQDs was investigated via molecular dynamics (MD) simulation. Our simulation results demonstrated that a single doxorubicin (DOX) or deoxyadenine (DA) molecule is difficult to penetrate into the cell membrane. GQD7 could form sandwich-like structure with DOX and assist DOX to enter into the POPC membrane. However, due to the weak interaction with DA, both GQD7 and GQD19 can not assist DA translocating the POPC membrane in the limited MD simulation time. The drug delivery process for DOX could be divided into two steps: 1. GQDs and DOX aggregated into a cluster; 2. the aggregates enter into the POPC membrane. In all our simulation systems, if GQDs loaded with model drugs and entered the cell membrane, it had little effect on the cell membrane structure, and the cell membrane could maintain high integrity and stability. These results may promote the molecular design and application of GQD-based drug delivery systems.

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石墨烯量子点辅助下抗癌药物的膜转移机制。

近年来，石墨烯量子点（GQDs）作为一种新型的准零维纳米材料，在先进的药物靶向递送和控释中表现出了优异的性能。本研究通过分子动力学（MD）模拟研究了模型药物在石墨烯量子点辅助下转运到 POPC 脂膜中的给药过程。模拟结果表明，单个多柔比星（DOX）或脱氧腺苷（DA）分子很难穿透细胞膜。GQD7能与DOX形成类似三明治的结构，帮助DOX进入POPC膜。然而，由于 GQD7 与 DA 的相互作用较弱，在有限的 MD 模拟时间内，GQD7 和 GQD19 都无法帮助 DA 转位至 POPC 膜。DOX 的给药过程可分为两个步骤：1.GQDs 和 DOX 聚集成团；2.聚集体进入 POPC 膜。在我们所有的模拟系统中，GQDs负载模型药物并进入细胞膜后，对细胞膜结构的影响很小，细胞膜能保持较高的完整性和稳定性。这些结果可能会促进基于 GQD 的药物递送系统的分子设计和应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Colloids and Surfaces B: Biointerfaces 生物-材料科学：生物材料

CiteScore

11.10

自引率

3.40%

发文量

730

审稿时长

42 days

期刊介绍： Colloids and Surfaces B: Biointerfaces is an international journal devoted to fundamental and applied research on colloid and interfacial phenomena in relation to systems of biological origin, having particular relevance to the medical, pharmaceutical, biotechnological, food and cosmetic fields. Submissions that: (1) deal solely with biological phenomena and do not describe the physico-chemical or colloid-chemical background and/or mechanism of the phenomena, and (2) deal solely with colloid/interfacial phenomena and do not have appropriate biological content or relevance, are outside the scope of the journal and will not be considered for publication. The journal publishes regular research papers, reviews, short communications and invited perspective articles, called BioInterface Perspectives. The BioInterface Perspective provide researchers the opportunity to review their own work, as well as provide insight into the work of others that inspired and influenced the author. Regular articles should have a maximum total length of 6,000 words. In addition, a (combined) maximum of 8 normal-sized figures and/or tables is allowed (so for instance 3 tables and 5 figures). For multiple-panel figures each set of two panels equates to one figure. Short communications should not exceed half of the above. It is required to give on the article cover page a short statistical summary of the article listing the total number of words and tables/figures.