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


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



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



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


Article Type

Research Article



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



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.



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



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


Edited by

P Kangueane






Biomedical Informatics



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.