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Molecular docking analysis of acetylcholinesterase inhibitors for Alzheimer’s disease management



Israa J. Hakeem*



Department of Biochemistry, College of Science, University of Jeddah, Jeddah, Saudi Arabia; *Corresponding author



Israa J. Hakeem - E-mail: israajhakeem@gmail.com; ijhakeem@uj.edu.sa


Article Type

Research Article



Received May 1, 2023; Revised May 31, 2023; Accepted May 31, 2023, Published May 31, 2023



Alzheimer's disease (AD) is a neurological disease that is related to aging and is the leading cause of dementia globally. AD has a significant influence on cognitive functions, particularly memory, resulting in a variety of functional deficits. Given the increasing prevalence of AD, there is an urgent need for the development of effective therapeutic therapies. In a quest to uncover a holistic remedy for AD, a total of 41 bioactive compounds derived from three distinct medicinal plant sources were screened to evaluate their potential to inhibit the active sites of acetylcholinesterase (AChE). The insilico screening protocol included 24 licorice-derived compounds, 5 ginkgo biloba-derived compounds, and 11 ginseng-derived compounds. Two compounds (Ginkgolide A and Licorice glycoside D2) were observed to display greater binding energy (BE) relative to the control by interacting with crucial residues in the active site of AChE. Ginkgolide A and Licorice glycoside D2 exhibited BEs of -11.3 and -11.2 kcal/mol, respectively, whereas the control, Donepezil, demonstrated a BE of -10.8 kcal/mol. Further, these compounds exhibit favorable drug-likeness properties. This study suggests that further experimental investigations can be conducted on Ginkgolide A and Licorice glycoside D2 to explore their potential therapeutic applications for AD.



Alzheimer's disease, acetylcholinesterase, bioactive compounds, drug-likeness.



Hakeem, Bioinformation 19(5): 565-570 (2023)


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.