A series of N-{2-[4-(1H-benzimidazole-2-yl)phenoxy]ethyl}substituted amine derivatives were designed to assess cholinesterase inhibitor activities. Acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitor activities were evaluated in vitro by using Ellman's method. It was discovered that most of the compounds displayed AChE and/or BuChE inhibitor activity and few compounds were selective against AChE/BuChE. Compound 3c and 3e were the most active compounds in the series against eeAChE and hAChE, respectively. Molecular docking studies and molecular dynamics simulations were also carried out.
Keywords: 1H-Benzimidazole; 5,5′-dithiobis(2-nitrobenzoic acid); AChE; AChEI; AD; ATC; Acetylcholinesterase inhibitor; Alzheimer’s disease; Aβ; BuChE; Butyrylcholinesterase inhibitor; CAS; DTNB; Electrophorus electricus AChE; MD; Molecular modeling; PAS; RMSD; Synthesis; TcAChE; Torpedo californica AChE; acetylcholinesterase; acetylcholinesterase inhibitors; acetylthiocholine iodide; butyrylcholinesterase; catalytic active site; eeAChE; hAChE; human AChE; molecular dynamics; peripheral anionic site; root mean square deviation; β-amyloid.
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