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Title

Molecular dynamics simulation analysis of the beta amyloid peptide with docked inhibitors

Authors

Bandar Aloufi, Ahmad Mohajja Alshammari, Nawaf Alshammari & Mohammad Jahoor Alam*

 

Affiliation

Department of Biology, College of Science, University of Hail, Kingdom of Saudi Arabia; *Corresponding author

 

Email

Mohammad Jahoor Alam - E-mail: j.alam@uoh.edu.sa

 

Article Type

Research Article

 

Date

Received June 2, 2022; Revised July 31, 2022; Accepted July 31, 2022, Published July 31, 2022

 

Abstract

Beta amyloid peptide is widely studied due to its association with Alzheimer disease (AD). Various study reported that the accumulation of beta amyloid in brain cells leads to Alzheimer disease. Hence, Beta amyloid peptide could be a potential target of anti-AD therapy. Hence, it is of interest to develop potent inhibitors for Beta amyloid peptide in the context of Alzheimer disease (AD). We report the binding features of Ascorbic acid, Cysteine, Dithioerythriol, Dithiothreitol, Malic acid and α-Tocopherol with beta amyloid having binding energy values of -6.7, -6.5, -6.0, -6.5, -6.7 and - 7.0 kcal/mol respectively. The molecular docking of top-scoring compounds with beta amyloid suggests that amino acids such as ASP23, GLU22, Phe19, are crucial in binding. Molecular dynamics simulation study showed steady-state interaction of compounds with beta amyloid for further consideration.

 

Keywords

Beta amyloid; Alzheimer; natural compounds, Docking, MD simulation

 

Citation

Aloufi et al. Bioinformation 18(7): 622-629 (2022)

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.