Research Article | Volume: 3, Issue: 3, March, 2013

In vitro inhibitory effect of Boeserngin A on human acetylcholinerase: understanding its potential using in silico ADMET studies

Siddig Ibrahim Abdelwahab   

Open Access   

Published:  Mar 28, 2013

DOI: 10.7324/JAPS.2013.30306
Abstract

Boesenbergia rotunda is a medicinal plant that used traditionally in South East Asia as a healing for various ailments including neurological disorders. Therefore, this research was designed to describe the biological evaluation pertaining to anti-human cholinesterase (hAChE) activities, molecular docking and in silico prediction of Boesenbergin A (BA), a natural chalcone isolated from B. rotunda. The anti-hAChE activity of BA was evaluated using acetylthiocholine as a substrate and 5,5-dithiobis[2-nitrobenzoic acid] (DTNB) as chromogen. Docking study with flexible boesenbergin A was done using Autodock 4.2 software and A Lamarkian Genetic Algorithm search method. ADME/Tox analysis was also performed using ADMET Descriptors software. The inhibitory activities of BA and the standard drugs tacrin and propidium iodide on human acetylcholinesterase are 70.1±5.43, 76.6±5.11 and 28.2±2.47, respectively. Molecular docking investigation showed that BA occupies the active site of hAChE and this strongly suggests that it acts as a competitive inhibitor and ultimately reduces the activity of the enzyme. BA also exhibited good ADMET properties indicating capacity for further studies towards developing this compound into a potent drug candidate for the treatment of Alzheimer’s disease. The present study extends the understanding on the molecular mechanism underlying the diverse biological activities of Boesenbergia rotunda.


Keyword:     Anti-cholinesterase Alzheimer’s disease Boes


Citation:

Siddig Ibrahim Abdelwahab., In vitro inhibitory effect of Boeserngin A on human acetylcholinerase: Understanding its potential using in silico ADMET studies. J App Pharm Sci. 2013; 3 (03): 030-035.

Copyright:The Author(s). This is an open access article distributed under the Creative Commons Attribution Non-Commercial License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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