Delivery of cisplatin confined into pure and doped C240 fullerene: A molecular dynamics simulation study

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-04-08 DOI:10.1016/j.jmgm.2025.109047

Mohammad Javad Soleymani , Mohsen Abbaspour , Hamed Akbarzadeh , Sirous Salemi

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Abstract

In this research, we have investigated the delivery of cisplatin, as the anti-cancer drug molecule encapsulated into C240 fullerene with maximum equal number of water and carbon dioxide molecules (20H₂O+20CO₂) by continuously increasing the temperature from 310 to 450 K. We have determined the temperature at which the fullerene broke and the drug molecule released into the outer environment. To examine the effect of B, N, and Si doping of C₂₄₀ fullerene on the bond break and release temperatures, we have also simulated the 20H2O+20CO2 mixture into 3 % doped (C₂₃₃B₇, C₂₃₃N₇, and C₂₃₃Si₇) and 20 % doped (C₁₉₂B₄₈, C₁₉₂N₄₈, and C₁₉₂Si₄₈) fullerenes at the same temperature range. Our results showed that there is not any bond break and consequently the drug release for the pure fullerene containing 20H₂O+20CO₂ mixture at any temperature. It is also observed that the N-doped fullerene shows less resistance to the breakdown, especially the C₁₉₂N₄₈ fullerene. Therefore, this N-doped C₁₉₂N₄₈ fullerene is more proper compound to use in the nano drug delivery investigations using fullerene. It is also shown that the doping fullerene is a proper way to easily destruct its structure to use in the drug delivery applications. It is also shown that the self-diffusion of the cisplatin molecule is higher in the C₁₉₂N₄₈ fullerene than the other systems. This result is in agreement with the other results and approves the C₁₉₂N₄₈ fullerene for the drug delivery purpose.

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顺铂在纯和掺杂C240富勒烯中的传递：分子动力学模拟研究

在本研究中，我们研究了顺铂作为抗癌药物分子，在310 ~ 450 K的温度范围内，以最等量的水和二氧化碳分子（20H2O+20CO2）包被在C240富勒烯中的传递过程。我们已经确定了富勒烯破裂和药物分子释放到外部环境的温度。为了考察B、N和Si掺杂对C240富勒烯断键和释放温度的影响，我们还模拟了20H2O+20CO2混合物在相同温度范围内掺杂3% （C233B7、C233N7和C233Si7）和20%掺杂（C192B48、C192N48和C192Si48）的富勒烯。我们的研究结果表明，在任何温度下，含20H2O+20CO2的纯富勒烯混合物都没有任何键断裂，因此药物释放。n掺杂的富勒烯表现出较低的抗击穿性，特别是C192N48富勒烯。因此，这种n掺杂C192N48富勒烯是更适合用于富勒烯纳米给药研究的化合物。研究还表明，掺杂富勒烯是一种易于破坏其结构以用于药物递送应用的合适方法。研究还表明，顺铂分子在C192N48富勒烯中的自扩散率高于其他体系。该结果与其他结果一致，并批准C192N48富勒烯用于给药目的。

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.