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	A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (cf3)-trp substituted analogs in different solvents
	Smith, Lorna J.1; Whitta, Georgia Rought1; Dolenc, Jozica2,3; Wang, Dongqi2,4; van Gunsteren, Wilfred F.2
刊名	Bioorganic & medicinal chemistry
	2016-10-15
卷号	24期号:20页码:4936-4948
关键词	Octreotide Peptide Molecular dynamics simulation Gromos Nmr
ISSN号	0968-0896
DOI	10.1016/j.bmc.2016.08.001
通讯作者	Van gunsteren, wilfred f.(wfvgn@ethz.ch)
英文摘要	The cyclic octa-peptide octreotide and its derivatives are used as diagnostics and therapeutics in relation to particular types of cancers. this led to investigations of their conformational properties using spectroscopic, nmr and cd, methods. a cf3-substituted derivative, that was designed to stabilize the dominant octreotide conformer responsible for receptor binding, turned out to have a lower affinity. the obtained spectroscopic data were interpreted as to show an increased flexibility of the cf3 derivative compared to the unsubstituted octreotide, which could then explain the lower affinity. in this article, we use md simulation without and with time-averaged noe distance and time-averaged local-elevation (3)j-coupling restraining representing experimental nmr data to determine the conformational properties of the different peptides in the different solvents for which experimental data are available, that are compatible with the noe atom-atom distance bounds and the (3)j(hnh alpha)-couplings as derived from the nmr measurements. the conformational ensembles show that the cf3 substitution in combination with the change of solvent from water to methanol leads to a decrease in flexibility and a shift in the populations of the dominant conformers that are compatible with the experimental data. (c) 2016 elsevier ltd. all rights reserved.
WOS关键词	FORCE-FIELD ; SANDOSTATIN(R) OCTREOTIDE ; SOMATOSTATIN ANALOG ; LOCAL-ELEVATION ; SMS 201-995 ; RESTRAINTS ; PROTEIN ; ALPHA ; EQUILIBRIUM ; SMS-201-995
WOS研究方向	Biochemistry & Molecular Biology ; Pharmacology & Pharmacy ; Chemistry
WOS类目	Biochemistry & Molecular Biology ; Chemistry, Medicinal ; Chemistry, Organic
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000385905800019
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2176649
专题	高能物理研究所
通讯作者	van Gunsteren, Wilfred F.
作者单位	1.Univ Oxford, Inorgan Chem Lab, Dept Chem, South Parks Rd, Oxford OX1 3QR, England 2.ETH, Swiss Fed Inst Technol, Phys Chem Lab, CH-8093 Zurich, Switzerland 3.ETH, Chem Biol Pharm Informat Ctr, CH-8093 Zurich, Switzerland 4.Chinese Acad Sci, Inst High Energy Phys, POB 918, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Smith, Lorna J.,Whitta, Georgia Rought,Dolenc, Jozica,et al. A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (cf3)-trp substituted analogs in different solvents[J]. Bioorganic & medicinal chemistry,2016,24(20):4936-4948.
APA	Smith, Lorna J.,Whitta, Georgia Rought,Dolenc, Jozica,Wang, Dongqi,&van Gunsteren, Wilfred F..(2016).A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (cf3)-trp substituted analogs in different solvents.Bioorganic & medicinal chemistry,24(20),4936-4948.
MLA	Smith, Lorna J.,et al."A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (cf3)-trp substituted analogs in different solvents".Bioorganic & medicinal chemistry 24.20(2016):4936-4948.

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