Theoretical study of 2D cancer drug nanocarriers based on calcium chloride

IF 2.1 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2025-04-28 DOI:10.1007/s00894-025-06345-4

Walid Iken, Hayat EL Ouafy, Mouna Aamor, Loubna Halil, Mouad Boutkbout Nait Moudou, Soukaina Naciri, Mohamed Reda Chriyaa, Tarik EL Ouafy

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引用次数: 0

Abstract

Context

This study aims to use two-dimensional nanocarriers composed of cisplatin and fluorouracil molecules adsorbed on the surface of calcium chloride crystals. We found that cisplatin molecules release an alkaline ammonia molecule, neutralizing the acidic environment of cancerous tumors through acid–base interactions. This behavior is similar to the enzyme urease, which has shown good results in cancer treatment. The compounds cisplatin/CaCl₂(100), fluorouracil/CaCl₂(100), and cisplatin/CaCl₂(110) exhibited a wavy geometric structure, enhancing their efficiency as promising nanocarriers for drug delivery. This work allows future studies to focus on the experimental validation of these results and on the evaluation of their biological interactions for clinical applications.

Methods

The calculations were performed using the Quantum ESPRESSO software and density functional theory (DFT). The model compounds were optimized using the PBE functional combined with the vdw-DF3 functional to correct for dispersion forces in van der Waals interactions. The calcium chloride crystal was cut using VESTA software.

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基于氯化钙的二维抗癌药物纳米载体的理论研究

本研究旨在利用由顺铂和氟尿嘧啶分子组成的二维纳米载体吸附在氯化钙晶体表面。我们发现顺铂分子释放一种碱性氨分子，通过酸碱相互作用中和癌性肿瘤的酸性环境。这种行为与脲酶类似，脲酶在癌症治疗中显示出良好的效果。化合物顺铂/CaCl2（100）、氟尿嘧啶/CaCl2（100）和顺铂/CaCl2（110）表现出波浪状的几何结构，提高了它们作为药物递送纳米载体的效率。这项工作允许未来的研究将重点放在这些结果的实验验证和临床应用的生物相互作用的评估上。方法采用Quantum ESPRESSO软件和密度泛函理论（DFT）进行计算。利用PBE泛函和vdw-DF3泛函对模型化合物进行了优化，以校正范德华相互作用中的色散力。利用VESTA软件切割氯化钙晶体。

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

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.