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Enzyme inhibition, molecular docking, and density functional theory studies of new thiosemicarbazones incorporating the 4‐hydroxy‐3,5‐dimethoxy benzaldehyde motif      
Yazarlar
Yeliz Demir
Türkiye
Cüneyt Türkeş
Türkiye
Doç. Dr. Muhammet Serdar ÇAVUŞ
Kastamonu Üniversitesi, Türkiye
Musa Erdoğan
Türkiye
Doç. Dr. Halit MUĞLU
Kastamonu Üniversitesi, Türkiye
Hasan Yakan
Türkiye
Şükrü Beydemir
Türkiye
Özet
New Schiff base-bearing thiosemicarbazones (1–13) were obtained from 4-hydroxy-3,5-dimethoxy benzaldehyde and various isocyanates. The structures of the synthesized molecules were elucidated in detail. Density functional theory calculations were also performed to determine the spectroscopic properties of the compounds. Moreover, the enzyme inhibition activities of these compounds were investigated. They showed highly potent inhibition effects on acetylcholinesterase (AChE) and human carbonic anhydrases (hCAs) (KI values are in the range of 51.11 ± 6.01 to 278.10 ± 40.55 nM, 60.32 ± 9.78 to 300.00 ± 77.41 nM, and 64.21 ± 9.99 to 307.70 ± 61.35 nM for AChE, hCA I, and hCA II, respectively). In addition, molecular docking studies were performed, confirmed by binding affinities studies of the most potent derivatives.
Anahtar Kelimeler
DFT,enzyme inhibition,molecular docking,spectroscopic elucidation,thiosemicarbazones
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı Archiv der Pharmazie
Dergi ISSN 0365-6233
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q2
Makale Dili Türkçe
Basım Tarihi 04-2023
Cilt No 356
Sayı 4
Doi Numarası 10.1002/ardp.202200554
Makale Linki http://dx.doi.org/10.1002/ardp.202200554