Synthesis, molecular docking, and biological activities of new cyanopyridine derivatives containing phenylurea
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Date
2021/4Author
Gezegen,HayreddinGürdere,Meliha B.
Dinçer, Ayşegül
Özbek, Oğuz
Koçyiğit,Ümit M.
Taslimi, Parham
Tüzün,Burak
Budak,Yakup
Ceylan,Mustafa
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Gezegen, H., Gürdere, M. B., Dinçer, A., Özbek, O., Koçyiğit, Ü. M., Taslimi, P., ... & Ceylan, M. (2021). Synthesis, molecular docking, and biological activities of new cyanopyridine derivatives containing phenylurea. Archiv der Pharmazie, 354(4), 2000334.Abstract
A new class of cyanopyridine derivatives (10a–e and 11a–e) containing the
phenylurea unit was synthesized and tested against some metabolic enzymes
including acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and
α‐glycosidase (α‐Gly). The new cyanopyridine derivatives showed Ki values in
the range of 40.73 ± 6.54 to 87.05 ± 16.98 μM against AChE, 29.17 ± 4.88 to
124.03 ± 22.43 μM against BChE, and 3.66 ± 0.93 to 26.33 ± 5.05 μM against
α‐Gly. These inhibition effects were compared with standard enzyme inhibitors
like tacrine (for AChE and BChE) and acarbose (for α‐Gly). Also, these
cyanopyridine derivatives with the best inhibition score were docked into the
active site of the indicated metabolic enzymes. Finally, molecular docking
calculations were made to compare the biological activities of the compounds
against AChE (−8.81 kcal/mol for molecule 11d), BChE (−3.52 kcal/mol for
molecule 11d), and α‐Gly (−2.98 kcal/mol for molecule 11a). After molecular
docking calculations, the ADME/T analysis was performed to examine the
future drug use properties of the new cyanopyridine derivatives containing
phenylurea.
Source
Archiv der PharmazieVolume
354Issue
4URI
https://onlinelibrary.wiley.com/doi/full/10.1002/ardp.202000334https://hdl.handle.net/20.500.12418/14854