Molecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan

Abstract The safe and effective delivery of therapeutic genes into target cell interiors is of great importance in gene therapy. Chitosan has been extensively studied as a gene delivery carrier due to its good biocompatibility and biodegradability. Understanding the atomic interaction mechanism betw...

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Autores principales:	Jia-Wei Shen, Jiachen Li, Zhennan Zhao, Li Zhang, Guoteng Peng, Lijun Liang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e2e20c9f2b724f4aa32154b1f4b2a759
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spelling	oai:doaj.org-article:e2e20c9f2b724f4aa32154b1f4b2a7592021-12-02T15:05:45ZMolecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan10.1038/s41598-017-05197-02045-2322https://doaj.org/article/e2e20c9f2b724f4aa32154b1f4b2a7592017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05197-0https://doaj.org/toc/2045-2322Abstract The safe and effective delivery of therapeutic genes into target cell interiors is of great importance in gene therapy. Chitosan has been extensively studied as a gene delivery carrier due to its good biocompatibility and biodegradability. Understanding the atomic interaction mechanism between chitosan and DNA is important in the design and application of chitosan-based drug and gene delivery systems. In this work, the interactions between single-stranded polynucleotides and different types of chitosan were systematically investigated by using molecular dynamics (MD) simulation. Our results demonstrate that the functional groups of chitosan, the types of base and length of polynucleotides regulate the interaction behavior between chitosan and polynucleotides. The encapsulation capacity of polynucleotide by chitosan is mainly balanced by two factors: the strength of polynucleotide binding to chitosan and the tendency of self-aggregation of polynucleotide in the solution. For –NH3 + chitosan, due to the strong electrostatic interaction, especially the H-bond between –NH3 + groups in chitosan and phosphate groups in polynucleotide, the aggregation effect could be partially eliminated. The good dispersal capacity of polynucleotides may improve the encapsulation of polynucleotides by chitosan, and hence increase the delivery and transfection efficiency of chitosan-based gene carrier.Jia-Wei ShenJiachen LiZhennan ZhaoLi ZhangGuoteng PengLijun LiangNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Jia-Wei Shen Jiachen Li Zhennan Zhao Li Zhang Guoteng Peng Lijun Liang Molecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan
description	Abstract The safe and effective delivery of therapeutic genes into target cell interiors is of great importance in gene therapy. Chitosan has been extensively studied as a gene delivery carrier due to its good biocompatibility and biodegradability. Understanding the atomic interaction mechanism between chitosan and DNA is important in the design and application of chitosan-based drug and gene delivery systems. In this work, the interactions between single-stranded polynucleotides and different types of chitosan were systematically investigated by using molecular dynamics (MD) simulation. Our results demonstrate that the functional groups of chitosan, the types of base and length of polynucleotides regulate the interaction behavior between chitosan and polynucleotides. The encapsulation capacity of polynucleotide by chitosan is mainly balanced by two factors: the strength of polynucleotide binding to chitosan and the tendency of self-aggregation of polynucleotide in the solution. For –NH3 + chitosan, due to the strong electrostatic interaction, especially the H-bond between –NH3 + groups in chitosan and phosphate groups in polynucleotide, the aggregation effect could be partially eliminated. The good dispersal capacity of polynucleotides may improve the encapsulation of polynucleotides by chitosan, and hence increase the delivery and transfection efficiency of chitosan-based gene carrier.
format	article
author	Jia-Wei Shen Jiachen Li Zhennan Zhao Li Zhang Guoteng Peng Lijun Liang
author_facet	Jia-Wei Shen Jiachen Li Zhennan Zhao Li Zhang Guoteng Peng Lijun Liang
author_sort	Jia-Wei Shen
title	Molecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan
title_short	Molecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan
title_full	Molecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan
title_fullStr	Molecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan
title_full_unstemmed	Molecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan
title_sort	molecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/e2e20c9f2b724f4aa32154b1f4b2a759
work_keys_str_mv	AT jiaweishen moleculardynamicsstudyonthemechanismofpolynucleotideencapsulationbychitosan AT jiachenli moleculardynamicsstudyonthemechanismofpolynucleotideencapsulationbychitosan AT zhennanzhao moleculardynamicsstudyonthemechanismofpolynucleotideencapsulationbychitosan AT lizhang moleculardynamicsstudyonthemechanismofpolynucleotideencapsulationbychitosan AT guotengpeng moleculardynamicsstudyonthemechanismofpolynucleotideencapsulationbychitosan AT lijunliang moleculardynamicsstudyonthemechanismofpolynucleotideencapsulationbychitosan
_version_	1718388739895459840

Molecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan

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