通过药物-纳米晶体相互作用的多尺度探索,在功能金属氧化物表面潜水

IF 8.2 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
Nicolò Maria Percivalle, Julia Blandine Bassila, Alice Piccinini, Michela Cumerlato, Mariangela Porro, Cheherazade Trouki, Susanna Monti, Giovanni Barcaro, Davide Bochicchio, Roberto Piva, Valeria Rondelli*, Giulia Rossi and Valentina Cauda*, 
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引用次数: 0

摘要

虽然纳米技术的最新进展为改善靶向药物递送系统(dds)的发展提供了重要的可能性,但由于纳米颗粒及其表面和生物环境中治疗剂之间复杂的相互作用,设计高效的纳米载体仍然具有挑战性。为了解决这些困难,并为改进dds提供工具,本研究提出了一种综合的计算和实验方法来开发氧化锌纳米晶体(ZnO NCs),用于治疗多发性骨髓瘤(MM)的疏水药物,即卡非佐米(CFZ)的载体。本文采用油酸作为稳定剂合成铁掺杂ZnO NCs,氨基丙基作为功能化基团改善药物吸附。采用先进的表征技术对其纳米结构和载药性能进行了研究。此外,利用分子模型阐明了吸附机理和药物与NCs之间相互作用的热力学,在分子水平上提供了详细的理解。这些模拟为可能的分子失活机制和优化纳米载体设计的策略提供了预测性见解,从而在整个开发过程中进行了量身定制的调整。虽然生物学实验表明,负载cfz的ZnO NCs在MM细胞系中保留了药物作用机制,但模拟和实验之间的联系在预测和优化NCs -药物相互作用方面发挥了核心作用。这种方法证明了计算模拟在减少纳米结构开发过程中的试错方面的潜力,最终简化了更有效的基于纳米颗粒的药物输送系统的创建和验证。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Diving on the Surface of a Functional Metal Oxide through a Multiscale Exploration of Drug–Nanocrystal Interactions

While recent advances in nanotechnology offer significant possibilities for improving the development of targeted drug delivery systems (DDSs), the design of efficient nanocarriers remains challenging due to the complex interactions among nanoparticles, their surfaces, and therapeutic agents in biological environments. To shed light on such difficulties and provide an instrumental tool for the refinement of DDSs, this study presents a comprehensive computational and experimental approach for the development of zinc oxide nanocrystals (ZnO NCs), exploited as carriers for a hydrophobic drug used in the treatment of multiple myeloma (MM), namely, carfilzomib (CFZ). Oleic acid was adopted here as a stabilizing agent during the synthesis of iron-doped ZnO NCs, while aminopropyl groups were used as functionalizing moieties to improve drug adsorption. Advanced characterization techniques were employed to investigate the nanostructure and drug-loading properties. Furthermore, molecular modeling was exploited for elucidating the adsorption mechanism and the thermodynamics of the interactions between the drug and the NCs, offering a detailed understanding at the molecular level. These simulations provided predictive insights into possible molecular inactivation mechanisms and strategies to optimize the nanocarrier design, thus enabling tailored adjustments throughout the development process. While biological tests showed that CFZ-loaded ZnO NCs preserved the drug mechanism of action in MM cell lines, the interconnection between simulations and experiments played a central role in predicting and optimizing NCs–drug interactions. This approach demonstrates the potential of computational simulations in minimizing trial-and-error in the nanoconstruct development process, ultimately streamlining the creation and validation of more effective nanoparticle-based drug delivery systems.

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来源期刊
ACS Applied Materials & Interfaces
ACS Applied Materials & Interfaces 工程技术-材料科学:综合
CiteScore
16.00
自引率
6.30%
发文量
4978
审稿时长
1.8 months
期刊介绍: ACS Applied Materials & Interfaces is a leading interdisciplinary journal that brings together chemists, engineers, physicists, and biologists to explore the development and utilization of newly-discovered materials and interfacial processes for specific applications. Our journal has experienced remarkable growth since its establishment in 2009, both in terms of the number of articles published and the impact of the research showcased. We are proud to foster a truly global community, with the majority of published articles originating from outside the United States, reflecting the rapid growth of applied research worldwide.
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