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Prediction of anti-Alzheimer’s activity of flavonoids targeting acetylcholinesterase in silico

Das, S and Laskar, MA and Sarker, SD and Choudhury, MD and Choudhury, PR and Mitra, A and Jamil, S and Lathiff, SMA and Abdullah, SA and Basar, N and Nahar, L and Talukdar, AD (2017) Prediction of anti-Alzheimer’s activity of flavonoids targeting acetylcholinesterase in silico. Phytochemical Analysis, 28 (4). pp. 324-331. ISSN 0958-0344

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Abstract

Introduction – Prenylated and pyrano-flavonoids of the genus Artocarpus J. R. Forster & G. Forster are well known for their acetylcholinesterase (AchE) inhibitory, anticholinergic, antiinflammatory, antimicrobial, antioxidant, antiproliferative and tyrosinase inhibitory activities. Some of these compounds have also been shown to be effective against Alzheimer’s disease. Objective – The aim of the in silico study was to establish protocols to predict the most effective flavonoid from prenylated and pyrano-flavonoid classes for AchE inhibition linking to the potential treatment of Alzheimer’s disease. Methodology – Three flavonoids isolated from Artocarpus anisophyllus Miq. were selected for the study. With these compounds, Lipinski filter, ADME/Tox screening, molecular docking and QSAR were performed in silico. In vitro activity was evaluated by bioactivity staining based on the Ellman’s method. Results – In the Lipinski filter and ADME/Tox screening, all test compounds produced positive results, but in the target fishing, only one flavonoid could successfully target AchE. Molecular docking was performed on this flavonoid, and this compound gained the score as -13.5762. From the QSAR analysis the IC50 was found to be 1659.59 nM. Again, 100 derivatives were generated from the parent compound and docking was performed. The derivative number 20 was the best scorer i.e., -31.6392 and IC50 was predicted as 6.025 nM. Conclusion – Results indicated that flavonoids could be efficient inhibitors of AchE and thus, could be useful in the management of Alzheimer’s disease.

Item Type: Article
Additional Information: This is the peer reviewed version of the following article: Das, S., Laskar, M. A., Sarker, S. D., Choudhury, M. D., Choudhury, P. R., Mitra, A., Jamil, S., Lathiff, S. M. A., Abdullah, S. A., Basar, N., Nahar, L., and Talukdar, A. D. (2017) Prediction of Anti-Alzheimer's Activity of Flavonoids Targeting Acetylcholinesterase in silico. Phytochem. Anal., 28: 324–331. doi: 10.1002/pca.2679, which has been published in final form at http://dx.doi.org/10.1002/pca.2679. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.
Uncontrolled Keywords: 03 Chemical Sciences, 11 Medical And Health Sciences, 06 Biological Sciences
Subjects: R Medicine > RM Therapeutics. Pharmacology
Divisions: Pharmacy & Biomolecular Sciences
Publisher: Wiley
Date Deposited: 10 Jan 2017 10:33
Last Modified: 07 Sep 2017 00:04
DOI or Identification number: 10.1002/pca.2679
URI: http://researchonline.ljmu.ac.uk/id/eprint/5218

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