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.
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.
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