干旱区生态环境知识资源中心(Arid): Identification of key stabilizing interactions of amyloid-beta oligomers based on fragment molecular orbital calculations on macrocyclic beta-hairpin peptides

Arid

DOI	10.1002/prot.26212
	Identification of key stabilizing interactions of amyloid-beta oligomers based on fragment molecular orbital calculations on macrocyclic beta-hairpin peptides
	Firouzi, Rohoullah; Noohi, Bahare
通讯作者	Firouzi, R (corresponding author), Chem & Chem Engn Res Ctr Iran, Dept Phys Chem, Tehran, Iran.
来源期刊	PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
ISSN	0887-3585
EISSN	1097-0134
出版年	2021-08
英文摘要	Analyzing the electronic states and inter-/intra-molecular interactions of amyloid oligomers expand our understanding of the molecular basis of Alzheimer's disease arid other amyloid diseases. In the current study, several high-resolution crystal structures of oligomeric assemblies of A beta-derived peptides have been studied by the ab initio fragment molecular orbital (FMO) method. The FMO method provides comprehensive details of the molecular interactions between the residues of the amyloid oligomers at the quantum mechanical level. Based on the calculations, two sequential aromatic residues (F19 and F20) and negatively charged E22 on the central region of A beta have been identified as key residues in oligomer stabilization and potential interesting pharmacophores for preventing oligomer formation.
英文关键词	amyloid oligomers amyloid-beta fragment molecular orbital macrocyclic peptides protein-protein interaction stabilizing interactions
类型	Article ; Early Access
语种	英语
收录类别	SCI-E
WOS记录号	WOS:000687211000001
WOS关键词	RAY CRYSTALLOGRAPHIC STRUCTURES ; AB-INITIO ; ALZHEIMERS-DISEASE ; CURCUMIN DERIVATIVES ; DIMER CONFORMATION ; SIMULATIONS ; PROTEINS ; DODECAMER ; CHEMISTRY ; DYNAMICS
WOS类目	Biochemistry & Molecular Biology ; Biophysics
WOS研究方向	Biochemistry & Molecular Biology ; Biophysics
资源类型	期刊论文
条目标识符	http://119.78.100.177/qdio/handle/2XILL650/367560
作者单位	[Firouzi, Rohoullah; Noohi, Bahare] Chem & Chem Engn Res Ctr Iran, Dept Phys Chem, Tehran, Iran
推荐引用方式 GB/T 7714	Firouzi, Rohoullah,Noohi, Bahare. Identification of key stabilizing interactions of amyloid-beta oligomers based on fragment molecular orbital calculations on macrocyclic beta-hairpin peptides[J],2021.
APA	Firouzi, Rohoullah,&Noohi, Bahare.(2021).Identification of key stabilizing interactions of amyloid-beta oligomers based on fragment molecular orbital calculations on macrocyclic beta-hairpin peptides.PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS.
MLA	Firouzi, Rohoullah,et al."Identification of key stabilizing interactions of amyloid-beta oligomers based on fragment molecular orbital calculations on macrocyclic beta-hairpin peptides".PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2021).