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Biological Evaluation, Molecular Docking, and SAR Studies of Novel 2-(2,4-Dihydroxyphenyl)-1H- Benzimidazole Analogues.

ABSTRACT: In the present study, new 4-(1H-benzimidazol-2-yl)-benzene-1,3-diols, modified in both rings, have been synthesized and their efficacies as acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitors have been determined. The modified Ellman's spectrophotometric method was applied for the biological evaluation. The compounds showed strong (IC?? 80-90 nM) AChE and moderate (IC?? 5-0.2 µM) BuChE inhibition in vitro. Some compounds were effective toward AChE/BuChE, exhibiting high selectivity ratios versus BuChE, while the other compounds were active against both enzymes. The structure-activity relationships were discussed. The compounds inhibited also in vitro self-induced A?(1-42) aggregation and exhibited antioxidant properties. The docking simulations showed that the benzimidazoles under consideration interact mainly with the catalytic site of AChE and mimic the binding mode of tacrine.

SUBMITTER: Matysiak J 

PROVIDER: S-EPMC6995558 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature

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Biological Evaluation, Molecular Docking, and SAR Studies of Novel 2-(2,4-Dihydroxyphenyl)-1<i>H</i>- Benzimidazole Analogues.

Matysiak Joanna J   Skrzypek Alicja A   Karpińska Monika M   Czarnecka Kamila K   Szymański Paweł P   Bajda Marek M   Niewiadomy Andrzej A  

Biomolecules 20191212 12

In the present study, new 4-(1<i>H</i>-benzimidazol-2-yl)-benzene-1,3-diols, modified in both rings, have been synthesized and their efficacies as acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitors have been determined. The modified Ellman's spectrophotometric method was applied for the biological evaluation. The compounds showed strong (IC₅₀ 80-90 nM) AChE and moderate (IC₅₀ 5-0.2 µM) BuChE inhibition in vitro. Some compounds were effective toward AChE/BuChE, exhibiting hi  ...[more]

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