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基于具有组氨酸间隔物的肽树状大分子在不同 pH 值下的中空和填充纳米容器的大小和结构。

Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH.

机构信息

St. Petersburg State University, 7/9 Universitetskaya nab., 199034 St. Petersburg, Russia.

St. Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University), Kronverkskiy pr. 49, 197101 St. Petersburg, Russia.

出版信息

Molecules. 2021 Oct 29;26(21):6552. doi: 10.3390/molecules26216552.

DOI:10.3390/molecules26216552
PMID:34770963
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8588109/
Abstract

Novel peptide dendrimer with Lys-2His repeating units was recently synthesized, studied by NMR (Molecules, 2019, 24, 2481) and tested as a nanocontainer for siRNA delivery (Int. J. Mol. Sci., 2020, 21, 3138). Histidine amino acid residues were inserted in the spacers of this dendrimer. Increase of their charge with a pH decrease turns a surface-charged dendrimer into a volume-charged one and should change all properties. In this paper, the molecular dynamics simulation method was applied to compare the properties of the dendrimer in water with explicit counterions at two different pHs (at normal pH with neutral histidines and at low pH with fully protonated histidines) in a wide interval of temperatures. We obtained that the dendrimer at low pH has essentially larger size and size fluctuations. The electrostatic properties of the dendrimers are different but they are in good agreement with the theoretical soft sphere model and practically do not depend on temperature. We have shown that the effect of pairing of side imidazole groups is much stronger in the dendrimer with neutral histidines than in the dendrimer with protonated histidines. We also demonstrated that the capacity of a nanocontainer based on this dendrimer with protonated histidines is significantly larger than that of a nanocontainer with neutral histidines.

摘要

最近合成了一种带有 Lys-2His 重复单元的新型肽树状聚合物，并用 NMR 进行了研究（Molecules, 2019, 24, 2481），并作为 siRNA 递送的纳米容器进行了测试（Int. J. Mol. Sci., 2020, 21, 3138）。组氨酸氨基酸残基被插入到该树状聚合物的间隔区。随着 pH 值的降低，其电荷的增加会使带表面电荷的树状聚合物变成带体积电荷的聚合物，这应该会改变所有性质。在本文中，应用分子动力学模拟方法在两个不同 pH 值（中性组氨酸的正常 pH 值和完全质子化组氨酸的低 pH 值）和宽温度范围内比较了水中带外离子的树状聚合物的性质。我们发现低 pH 值下的树状聚合物的尺寸和尺寸波动明显更大。树状聚合物的静电性质不同，但与理论软球模型吻合良好，并且实际上不依赖于温度。我们表明，在带有中性组氨酸的树状聚合物中，侧咪唑基团配对的影响比在带有质子化组氨酸的树状聚合物中要强得多。我们还证明了基于带有质子化组氨酸的这种树状聚合物的纳米容器的容量明显大于带有中性组氨酸的纳米容器的容量。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/8b0b03b4dff9/molecules-26-06552-g017.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/cb65ddfda6da/molecules-26-06552-g010.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/3c3361205080/molecules-26-06552-g015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/25e55e9946e3/molecules-26-06552-g016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/8b0b03b4dff9/molecules-26-06552-g017.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/90a13b9fdfae/molecules-26-06552-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/2b9d74070c82/molecules-26-06552-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/b50931d1adb2/molecules-26-06552-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/cf7ab0c5256d/molecules-26-06552-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/f6f6aee311e3/molecules-26-06552-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/b97317fd4510/molecules-26-06552-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/219bd5a75554/molecules-26-06552-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/b22b4beaf22e/molecules-26-06552-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/5aff645e773a/molecules-26-06552-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/cb65ddfda6da/molecules-26-06552-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/fb83cb242f90/molecules-26-06552-g011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/139a50f568f7/molecules-26-06552-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/427ca7324c38/molecules-26-06552-g013.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/c027a730bf87/molecules-26-06552-g014.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/3c3361205080/molecules-26-06552-g015.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/25e55e9946e3/molecules-26-06552-g016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f5d1/8588109/8b0b03b4dff9/molecules-26-06552-g017.jpg

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