原始C3N3和B3O3单层作为5-氟尿嘧啶和顺铂抗癌药物递送载体的首次调查

IF 4.6 2区物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY

Chinese Journal of Physics Pub Date : 2025-03-15 DOI:10.1016/j.cjph.2025.03.020

Alaa M. Khudhair , Ali Ben Ahmed

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引用次数: 0

摘要

本研究利用周期密度泛函理论研究了C3N3和B3O3在抗癌药物5-氟尿嘧啶（5-FU）和顺铂（CP）的感知和递送中的有效性。使用QuantumATK软件评估C3N3和B3O3底物与抗癌药物5-FU和CP之间相互作用的几何、电子、全局反应性和吸附能，并检查这些复杂结构对底物结构和电子性质的吸附和感觉效应。吸附5-FU和CP抗癌药物后，能隙分别减小了38.22%和86.51%，表明C3N3和B3O3底物对这些药物表现出电响应。最稳定的5-FU/C3N3和CP/C3N3配合物的吸附能分别为-1.228 eV和-1.346 eV。我们提出C3N3和B3O3底物可能作为抗癌药物5-FU和CP的载体和传感器。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

First investigation survey on the pristine C3N3 and B3O3 monolayer as a promising vehicle for delivery of 5-fluorouracil and cisplatin anticancer drugs

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First investigation survey on the pristine C3N3 and B3O3 monolayer as a promising vehicle for delivery of 5-fluorouracil and cisplatin anticancer drugs

This study examines the effectiveness of C₃N₃ and B₃O₃ in sensing and delivering the anticancer drugs 5-fluorouracil (5-FU) and cisplatin (CP) using periodic density functional theory. The QuantumATK software is used to evaluate geometric, electronic, global reactivity, and adsorption energy of the interaction between C₃N₃ and B₃O₃ substrates with the anticancer medicines 5-FU and CP. The adsorption and sensory effects of these complex structures on the structural and electronic properties of the substrates are examined. The energy gap decreased by 38.22% and 86.51% after the adsorption of 5-FU and CP anticancer medicines, respectively, indicating that the C₃N₃ and B₃O₃ substrates exhibit an electrical response to these medications. The adsorption energies for the most stable 5-FU/C₃N₃ and CP/C₃N₃ complexes are -1.228 eV and -1.346 eV, respectively. We propose C₃N₃ and B₃O₃ substrates as possible carriers and sensors for the anticancer drugs 5-FU and CP.

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来源期刊

Chinese Journal of Physics 物理-物理：综合

CiteScore

8.50

自引率

10.00%

发文量

361

审稿时长

44 days

期刊介绍： The Chinese Journal of Physics publishes important advances in various branches in physics, including statistical and biophysical physics, condensed matter physics, atomic/molecular physics, optics, particle physics and nuclear physics. The editors welcome manuscripts on: -General Physics: Statistical and Quantum Mechanics, etc.- Gravitation and Astrophysics- Elementary Particles and Fields- Nuclear Physics- Atomic, Molecular, and Optical Physics- Quantum Information and Quantum Computation- Fluid Dynamics, Nonlinear Dynamics, Chaos, and Complex Networks- Plasma and Beam Physics- Condensed Matter: Structure, etc.- Condensed Matter: Electronic Properties, etc.- Polymer, Soft Matter, Biological, and Interdisciplinary Physics. CJP publishes regular research papers, feature articles and review papers.