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Discovery of potential inhibitor against human acetylcholinesterase: a molecular docking and molecular dynamics investigation.

Abstract：

:Alzheimer's disease (AD) is a progressive neurodegenerative disease of central nervous system among elderly people. Human acetylcholinesterase (hAChE), an important enzyme in neuronal signaling, is responsible for the degradation of acetylcholine which in turn prevents the post synaptic signal transmissions. hAChE has been an attractive target of drug discovery for the search of therapeutics against AD. In the recent past hAChE has become hot target for the investigation of new potential therapeutics. We performed virtual screening of entire database against hAChE. Further, the extra precision molecular docking was carried out to refine the docking results and the best complex was passed for molecular dynamics simulations in order of understanding the hAChE dynamics and its behavior in complex with the ligand which corroborate the outcomes of virtual screening. This also provides binding free energy data that establishes the ligands efficiency for inhibiting hAChE. The computational findings discussed in this paper provide initial information of inhibitory effects of ligand, (drugbank entry DB00983), over hAChE.

journal_name

Comput Biol Chem

journal_title

Computational biology and chemistry

authors

Singh SP,Gupta D

doi

10.1016/j.compbiolchem.2017.04.002

subject

Has Abstract

pub_date

2017-06-01 00:00:00

pages

224-230

eissn

1476-9271

issn

1476-928X

pii

S1476-9271(15)30226-7

journal_volume

68

pub_type

杂志文章

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