Self-assembly of an in silico designed dipeptide derivative to obtain photo-responsive vesicles

doi:10.1039/d2cp03258a

	Self-assembly of an in silico designed dipeptide derivative to obtain photo-responsive vesicles
	Zhang, Jun 1; Wang, Yining 1; Wang, Junfeng 1; Yan, Youguo 1; Li, Jiawei 2; Li, Zhen 1
	2022-11-23
发表期刊	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN	1463-9076
卷号	24 期号:45 页码:27751-27758
通讯作者	Li, Jiawei(xiicarson@gmail.com) ; Li, Zhen(zhenli@upc.edu.cn)
摘要	Vesicle structures assembled from short peptides are excellent carriers for drug delivery. Modifying peptides with photo-responsive azobenzene (azo) moieties is expected to generate smart vesicles that could release cargos under stimulation of ultraviolet (UV) or visible (vis) light irradiation. The modified azo groups could dramatically affect delicate intermolecular interactions, thereby perturbing the self-assembly pathways of peptides. However, through well molecular design and screening, it should be possible to manipulate the self-assembly to obtain such smart vesicle structures. Coarse-grained (CG) molecular dynamics (MD) simulations were employed to complete the screening of azo-containing peptide derivatives and to clarify molecular mechanisms underlying the self-assembly of vesicles and the photo-response performance. Our simulations demonstrate that grafting an azo moiety to the side chain of phenylalanyl-alanine (FA) generates the F(azo)A molecule that can self-assemble into vesicles, and the addition of diphenylalanine (FF) improves the self-assembly efficiency. The formation of vesicles undergoes three stages: nucleation, fusion, and curling. On the one hand, FF molecules promote the fusion and curling stages, facilitating the co-assembly process. On the other hand, the trans-cis isomerization of F(azo)A side chains perturbs the packing of F(azo)A-FF membranes, inducing photo-responsive morphology transition and permeability change. These results are expected to promote the future regulation of self-assembly behaviors and design of smart self-assembly materials.
DOI	10.1039/d2cp03258a
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China ; Natural Science Foundation of Shandong Province ; Fundamental Research Funds for the Central Universities ; [12004438] ; [ZR2020QB078] ; [20CX06011A]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000882116000001
出版者	ROYAL SOC CHEMISTRY
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.qdio.ac.cn/handle/337002/180411
专题	海洋环境腐蚀与生物污损重点实验室
通讯作者	Li, Jiawei; Li, Zhen
作者单位	1.China Univ Petr East China, Sch Mat Sci & Engn, Qingdao 266580, Peoples R China 2.Chinese Acad Sci, Inst Oceanol, Key Lab Marine Environm Corros & Biofouling, Qingdao 266071, Peoples R China
通讯作者单位	中国科学院海洋研究所
推荐引用方式 GB/T 7714	Zhang, Jun,Wang, Yining,Wang, Junfeng,et al. Self-assembly of an in silico designed dipeptide derivative to obtain photo-responsive vesicles[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2022,24(45):27751-27758.
APA	Zhang, Jun,Wang, Yining,Wang, Junfeng,Yan, Youguo,Li, Jiawei,&Li, Zhen.(2022).Self-assembly of an in silico designed dipeptide derivative to obtain photo-responsive vesicles.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,24(45),27751-27758.
MLA	Zhang, Jun,et al."Self-assembly of an in silico designed dipeptide derivative to obtain photo-responsive vesicles".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24.45(2022):27751-27758.

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