Volume 6, Issue 24 (10-2016)                   NCMBJ 2016, 6(24): 43-50 | Back to browse issues page

XML Persian Abstract Print


Download citation:
BibTeX | RIS | EndNote | Medlars | ProCite | Reference Manager | RefWorks
Send citation to:

Mansouri S, Habibi Fazi L, Minuchehr Z. Molecular dynamics simulations of Aβ (1-42) and Aβ (1-40): A comparative study to determine their role in the development of Alzheimer's disease. NCMBJ 2016; 6 (24) :43-50
URL: http://ncmbjpiau.ir/article-1-893-en.html
Central Tehran Branch, Islamic Azad University, Tehran, Iran , sf_mansori@yahoo,com
Abstract:   (7199 Views)

Aim and background: Pathological studies have suggested that formation of fibrous plaques and accumulated masses of amyloid beta peptides in central nervous system is one of the causes to Alzheimer's disease.  Since these diseases depend on conformational structure of protein, we investigate initial conformational changes of Aβ (1-42) and Aβ (1-40 by molecular dynamic simulations in this paper.

Materials and methods: The solution NMR structures of Aβ (1-42) and Aβ (1-40) (protein data bank: 1IYT &1BA4) was chosen as a template for comparative modeling. All simulations and data analysis were performed by GROMACS program with the united-atom protein force field. The final sampling simulations were 20-ns MD simulations, 310K and constant pressure (1 bar).

Results:The results of RMSD, radius of gyration and solvent accessible surface area showed that structural changes, flexibility and the propensity to aggregation of Aβ (1-42) is more than Aβ (1-40).

Conclusions: The solvent accessible surface area show the hydrophobicity interaction have important role in aggregation and creation of deformed structures. Our data showed that Aβ (1-42) have critical role in the development of Alzheimer's disease

Full-Text [PDF 554 kb]   (6198 Downloads)    
Type of Study: Research Article | Subject: Biochemistry
Received: 2017/02/1 | Accepted: 2017/02/1 | Published: 2017/02/1

Add your comments about this article : Your username or Email:
CAPTCHA

Send email to the article author


Rights and permissions
Creative Commons License This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

© 2024 CC BY-NC 4.0 | New Cellular and Molecular Biotechnology Journal

Designed & Developed by : Yektaweb