The Excellent Chemical Interaction Properties of Poloxamer and Pullulan with Alpha Mangostin on Amorphous Solid Dispersion System: Molecular Dynamics Simulation.

IF 4.7 3区工程技术 Q1 POLYMER SCIENCE

Polymers Pub Date : 2024-10-31 DOI:10.3390/polym16213065

Agus Rusdin, Muchtaridi Muchtaridi, Sandra Megantara, Yoga Windhu Wardhana, Taufik Muhammad Fakih, Arif Budiman

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引用次数: 0

Abstract

Background: Alpha mangostin (AM) has demonstrated significant potential as an anticancer agent, owing to its potent bioactivity. However, its clinical application is limited by poor solubility, which hampers its bioavailability and effectiveness. Amorphous solid dispersion (ASD) presents a promising technique to enhance the solubility and stability of AM. Molecular dynamics simulation offers a rapid, efficient, and precise method to evaluate and optimize ASD formulations before production.

Aim of study: In this study, we conducted molecular dynamics simulations to explore the ASD development of AM with poloxamer and pullulan.

Result: Our results revealed that AM-poloxamer complexes exhibit superior interaction characteristics compared to AM-pullulan, with a 1:5 ratio of AM to poloxamer and a cooling rate of 1 °C/ns demonstrating the most favorable outcomes. This combination showed enhanced hydrogen bonding, a more compact molecular structure, and higher stability, making it the optimal choice for ASD formulation.

Conclusion: The integration of molecular dynamics simulation into ASD development significantly accelerates the formulation process and provides critical insights into achieving a stable and effective AM dispersion. The AM-poloxamer complex, particularly at a 1:5 ratio with a 1 °C/ns cooling rate, offers the best potential for improving AM solubility and therapeutic efficacy.

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无定形固体分散体系中 Poloxamer 和 Pullulan 与 Alpha Mangostin 的优异化学相互作用特性：分子动力学模拟

背景：α-芒柄菌素（AM）因其强大的生物活性而被证明具有抗癌的巨大潜力。然而，由于其溶解性较差，影响了其生物利用度和有效性，其临床应用受到了限制。无定形固体分散体（ASD）是提高 AM 溶解性和稳定性的一种有前途的技术。分子动力学模拟为在生产前评估和优化 ASD 配方提供了一种快速、高效和精确的方法：在这项研究中，我们进行了分子动力学模拟，以探索 AM 与聚氧乙烯和拉鲁兰的 ASD 开发：结果：我们的研究结果表明，AM-聚氧乙烯-聚氧丙烯复合物的相互作用特性优于AM-普鲁兰，其中AM与聚氧乙烯的比例为1:5，冷却速度为1 °C/ns，结果最为理想。这种组合显示出更强的氢键作用、更紧凑的分子结构和更高的稳定性，使其成为 ASD 配方的最佳选择：结论：将分子动力学模拟整合到 ASD 开发中可大大加快配方过程，并为实现稳定有效的 AM 分散提供重要见解。AM-poloxamer复合物，尤其是1:5的比例和1 °C/ns的冷却速度，最有可能提高AM的溶解度和疗效。

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

Polymers POLYMER SCIENCE-

CiteScore

8.00

自引率

16.00%

发文量

4697

审稿时长

1.3 months

期刊介绍： Polymers (ISSN 2073-4360) is an international, open access journal of polymer science. It publishes research papers, short communications and review papers. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced. Polymers provides an interdisciplinary forum for publishing papers which advance the fields of (i) polymerization methods, (ii) theory, simulation, and modeling, (iii) understanding of new physical phenomena, (iv) advances in characterization techniques, and (v) harnessing of self-assembly and biological strategies for producing complex multifunctional structures.