石墨烯作为吉西他滨抗癌药物载体的DFT研究

IF 0.7 4区材料科学 Q4 ELECTROCHEMISTRY Journal of New Materials For Electrochemical Systems Pub Date : 2022-12-31 DOI:10.14447/jnmes.v25i4.a02

A. Abahussain, S. Zaidi, M. H. Nazir, M. Raza, S. Hassan

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引用次数: 0

摘要

目前正在世界范围内进行癌症可能治疗的研究。石墨烯已被研究作为各种癌症相关药物的药物载体[1-2]。在本工作中，我们应用理论模型研究了药物载体构型的电子相互作用、热力学性质和溶剂相互作用。石墨烯的稳定性意味着它可以成为生物系统中的纳米载体。模拟结果表明，石墨烯提供了一种稳定的碱，其中吉西他滨是一种高度溶解和反应性的药物。吉西他滨在石墨烯上的吸附是物理的。药物载体配置形成了极具影响力的药物载体设计。

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A DFT Study of Graphene as a Drug Carrier for Gemcitabine Anticancer Drug

Research is being carried out worldwide for possible treatment of cancer. Graphene has been studied as a drug carrier for various cancer-related drugs [1-2]. In the present work, we apply theoretical models to study the electrons interactions, thermodynamic properties, and solvent interaction of the drug-carrier configuration. The stability of graphene means that it can be a nanocarrier in the biological system. The simulations result shows that graphene provides a stable base, where gemcitabine is a highly dissolvable and reactive drug. The adsorption of gemcitabine on the graphene was physical. The drug carrier configuration formed a highly impactful drug-carrier design.

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来源期刊

Journal of New Materials For Electrochemical Systems ELECTROCHEMISTRY-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

1.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： This international Journal is intended for the publication of original work, both analytical and experimental, and of reviews and commercial aspects related to the field of New Materials for Electrochemical Systems. The emphasis will be on research both of a fundamental and an applied nature in various aspects of the development of new materials in electrochemical systems.