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从分子动力学模拟角度看乙醇对脂质纳米粒子稳定性的影响。

The Effect of Ethanol on Lipid Nanoparticle Stabilization from a Molecular Dynamics Simulation Perspective.

机构信息

Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jatinangor 45363, West Java, Indonesia.

Research Center for Molecular Biotechnology and Bioinformatics, Universitas Padjadjaran, Bandung 40133, West Java, Indonesia.

出版信息

Molecules. 2023 Jun 17;28(12):4836. doi: 10.3390/molecules28124836.

DOI:10.3390/molecules28124836
PMID:37375391
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10302858/
Abstract

Lipid nanoparticles (LNPs) have emerged as a promising delivery system, particularly for genetic therapies and vaccines. LNP formation requires a specific mixture of nucleic acid in a buffered solution and lipid components in ethanol. Ethanol acts as a lipid solvent, aiding the formation of the nanoparticle's core, but its presence can also affect LNP stability. In this study, we used molecular dynamics (MD) simulations to investigate the physicochemical effect of ethanol on LNPs and gain a dynamic understanding of its impact on the overall structure and stability of LNPs. Our results demonstrate that ethanol destabilizes LNP structure over time, indicated by increased root mean square deviation (RMSD) values. Changes in the solvent-accessible surface area (SASA), electron density, and radial distribution function (RDF) also suggest that ethanol affects LNP stability. Furthermore, our H-bond profile analysis shows that ethanol penetrates the LNP earlier than water. These findings emphasize the importance of immediate ethanol removal in lipid-based systems during LNP production to ensure stability.

摘要

脂质纳米颗粒 (LNPs) 已成为一种很有前途的药物递送系统，特别是在基因治疗和疫苗领域。LNP 的形成需要在缓冲溶液中特定比例的核酸和乙醇中的脂质成分。乙醇是一种脂质溶剂，有助于纳米颗粒核心的形成，但它的存在也会影响 LNP 的稳定性。在这项研究中，我们使用分子动力学 (MD) 模拟来研究乙醇对 LNPs 的理化影响，并深入了解其对 LNP 整体结构和稳定性的影响。我们的研究结果表明，乙醇会随着时间的推移使 LNP 结构失稳，这表现为均方根偏差 (RMSD) 值的增加。溶剂可及表面积 (SASA)、电子密度和径向分布函数 (RDF) 的变化也表明乙醇会影响 LNP 的稳定性。此外，我们的氢键分析表明，乙醇比水更早地渗透到 LNP 中。这些发现强调了在 LNP 生产过程中，脂质基系统中应立即去除乙醇以确保稳定性的重要性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/e3e721eead10/molecules-28-04836-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/4345045ee1f2/molecules-28-04836-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/121f2258b91c/molecules-28-04836-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/33a1112db892/molecules-28-04836-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/a83c5f122f56/molecules-28-04836-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/263de2ab73be/molecules-28-04836-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/518893b4ccd8/molecules-28-04836-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/7568c40e4ce7/molecules-28-04836-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/86558ab00a8a/molecules-28-04836-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/78abe1e16a06/molecules-28-04836-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/e3e721eead10/molecules-28-04836-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/4345045ee1f2/molecules-28-04836-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/121f2258b91c/molecules-28-04836-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/33a1112db892/molecules-28-04836-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/a83c5f122f56/molecules-28-04836-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/263de2ab73be/molecules-28-04836-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/518893b4ccd8/molecules-28-04836-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/7568c40e4ce7/molecules-28-04836-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/86558ab00a8a/molecules-28-04836-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/78abe1e16a06/molecules-28-04836-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d3a9/10302858/e3e721eead10/molecules-28-04836-g010.jpg

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