Specific interactions between amyloid-p peptides in an amyloid-β hexamer with three-fold symmetry: Ab initio fragment molecular orbital calculations in water

被引：5

作者：

Ishimura, Hiromi ^{[1
]}

Tomioka, Shogo ^{[1
]}

Kadoya, Ryushi ^{[1
]}

Shimamura, Kanako ^{[1
]}

Okamoto, Akisumi ^{[1
]}

Shulga, Sergiy ^{[2
]}

Kurita, Noriyuki ^{[1
]}

机构：

[1] Toyohashi Univ Technol, Dept Comp Sci & Engn, Tempaku Cho, Toyohashi, Aichi 4418580, Japan

[2] Natl Acad Sci Ukraine, Inst Food Biotechnol & Genom, Kiev, Ukraine

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 672卷

关键词：

Amyloid beta; Alzheimer's disease; Molecular simulation; Fragment molecular orbital; Molecular mechanics; Protein-protein interaction; Aggregation; ALZHEIMERS-DISEASE BRAIN; EXPERIMENTAL CONSTRAINTS; FIBRILS; POLYMORPHISM; AGGREGATION; PROTEIN; SIMULATIONS; MECHANISM; ENERGIES; MODEL;

D O I：

10.1016/j.cplett.2017.01.041

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The accumulation of amyloid-beta (A beta) aggregates in brain contributes to the onset of Alzheimer's disease (AD). Recent structural analysis for the tissue obtained from AD patients revealed that A beta aggregates have a single structure with three-fold symmetry. To explain why this structure possesses significant stability, we here investigated the specific interactions between A beta peptides in the aggregate, using ab initio fragment molecular orbital calculations. The results indicate that the interactions between the A beta peptides of the stacked A beta pair are stronger than those between the A beta peptides of the trimer with threefold symmetry and that the charged amino-acids are important.(C) 2017 Elsevier B.V. All rights reserved.

引用

页码：13 / 20

页数：8

共 23 条

[21] The effects of amino-acid mutations on specific interactions between urokinase-type plasminogen activator and its receptor: Ab initio molecular orbital calculations
Tsuji, Shingo
Kasumi, Tomoyo
Nagase, Keisuke
Yoshikawa, Eri
Kobayashi, Hiroshi
Kurita, Noriyuki
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2011, 29 (08): : 975 - 984
[22] Proposal for novel curcumin derivatives as potent inhibitors against Alzheimer's disease: Ab initio molecular simulations on the specific interactions between amyloid-beta peptide and curcumin
Ota, Shintaro
Fujimori, Mitsuki
Ishimura, Hiromi
Shulga, Sergiy
Kurita, Noriyuki
CHEMICAL PHYSICS LETTERS, 2017, 685 : 482 - 489
[23] Specific Interactions of Protein-Protein Interaction between Human Programmed Death 1 (PD-1) and its Ligand 1 (PD-L1) with AB Initio Fragment Molecular Orbital Method
Lim, Ho Cheol
Chun, Jung Ho
Hwang, Sung Bo
Kim, Jong Wan
No, Kyoung Tae
BIOPHYSICAL JOURNAL, 2018, 114 (03) : 423A - 423A

← 1 2 3 →