Rational Coarse-Grained Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes

doi:10.1021/acs.jpcb.9b07417

	Rational Coarse-Grained Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes
	Manandhar, Anjela 1,2; Chakraborty, Kaushik 1; Tang, Phu K.1,2; Kang, Myungshim 1; Zhang, Pengcheng 3; Cui, Honggang 4,5,6,7; Loverde, Sharon M.1,2
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2019-12-19
卷号	123 期号:50 页码:10582-10593
ISSN号	1520-6106
DOI	10.1021/acs.jpcb.9b07417
通讯作者	Loverde, Sharon M.(sharon.loverde@csi.cuny.edu)
英文摘要	Peptide self-assembly has been used to design an array of nanostructures that possess functional biomedical applications. Experimental studies have reported nanofilament and nanotube formation from peptide-based drug amphiphiles (DAs). These DAs have shown to possess an inherently high drug loading with a tunable release mechanism. Herein, we report rational coarse-grained molecular dynamics simulations of the self-assembly process and the structure and stability of preassembled nanotubes at longer timescales (mu s). We find that aggregation between these DAs at the submicrosecond timescale is driven by directional aromatic interactions between the drugs. The drugs form a large and high-density nucleus that is stable throughout microsecond timescales. Simulations of nanotubes characterize the drug-drug stacking and find correlations at nanometer length scales. These simulations can inform the rational molecular design of drug amphiphiles.
资助项目	City University of New York High Performance Computing Center under NSF[CNS-085.5217] ; City University of New York High Performance Computing Center under NSF[CNS-0958379] ; City University of New York High Performance Computing Center under NSF[ACI-1126113] ; College of Staten Island ; City University of New York ; NSF[DMR-1506937] ; NSF[DMR-1255281] ; NSF[TG-CHE130099] ; NIH[1R15EB020343] ; Rosemary O'Halleran scholarship
WOS关键词	PEPTIDE-AMPHIPHILE NANOFIBERS ; ANTITUMOR-ACTIVITY ; DRUG-DELIVERY ; NANOSTRUCTURES ; FABRICATION ; DESIGN ; STABILITY ; TRANSPORT ; ENERGY ; MODELS
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000503918900002
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/282317]
专题	中国科学院上海药物研究所
通讯作者	Loverde, Sharon M.
作者单位	1.CUNY, Grad Ctr, PhD Program Biochem, New York, NY 10016 USA 2.CUNY Coll Staten Isl, Dept Chem, Staten Isl, NY 10314 USA 3.Chinese Acad Sci, Shanghai Inst Mat Med, Ctr Pharmaceut, Shanghai 201203, Peoples R China 4.Johns Hopkins Univ, Dept Chem & Biomol Engn, Baltimore, MD 21218 USA 5.Johns Hopkins Univ, Inst NanoBioTechnol, Baltimore, MD 21218 USA 6.Johns Hopkins Univ, Sch Med, Dept Oncol, Baltimore, MD 21205 USA 7.Johns Hopkins Univ, Sch Med, Sidney Kimmel Comprehens Canc Ctr, Baltimore, MD 21205 USA
推荐引用方式 GB/T 7714	Manandhar, Anjela,Chakraborty, Kaushik,Tang, Phu K.,et al. Rational Coarse-Grained Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2019,123(50):10582-10593.
APA	Manandhar, Anjela.,Chakraborty, Kaushik.,Tang, Phu K..,Kang, Myungshim.,Zhang, Pengcheng.,...&Loverde, Sharon M..(2019).Rational Coarse-Grained Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes.JOURNAL OF PHYSICAL CHEMISTRY B,123(50),10582-10593.
MLA	Manandhar, Anjela,et al."Rational Coarse-Grained Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes".JOURNAL OF PHYSICAL CHEMISTRY B 123.50(2019):10582-10593.