Acetylcholinesterase inhibition, molecular docking and ADME prediction studies of new dihydrofuran-piperazine hybrid compounds
نویسندگان
چکیده
Novel acrylamide and methacryloyl carrying piperazine-dihydrofuran derivatives (3a-p) were designed obtained from radical cyclizations of unsaturated piperazine (1a-f) with 1,3-dicarbonyl compounds (2a-c) mediated by Mn(OAc)3. Obtained characterized spectroscopic methods. In vitro AChE inhibitory activites 3a-p evaluated against (Acetylcholinesterase) Ellman method test results showed that 3a, 3c, 3j, 3l are the most active AChEI’s (AChE inhibitors) our work IC50 (half-maximal concentration) values 2.62, 5.29, 1.17, 3.90 µM, respectively. Furthermore, ligand-protein interactions activity mechanisms 3a 3j investigated molecular docking. Finally, in silico property ADME predictions (absorption, distribution, metabolism excretion) potential predicted PreADMET Molinspiration webservers. It can be concluded lead compound show excellent inhibiton satisfactory druglike characteristics.
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ژورنال
عنوان ژورنال: Medicinal Chemistry Research
سال: 2021
ISSN: ['1554-8120', '1054-2523']
DOI: https://doi.org/10.1007/s00044-021-02788-5