Scopus
YÖKSİS Eşleşti
Synthesis and molecular modelling of thiadizole based hydrazone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitory activities
SAR and QSAR in Environmental Research · Ocak 2022
YÖKSİS Kayıtları
Synthesis and molecular modelling of thiadizole based hydrazone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitory activities
SAR and QSAR in Environmental Research · 2022 SCI-Expanded
PROFESÖR AHMET KOÇAK →
Synthesis and molecular modeling of thiadiazole based hydrazone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitory activities
SAR AND QSAR IN ENVIRONMENTAL RESEARCH · 2022 SCI-Expanded
DOKTOR ÖĞRETİM ÜYESİ AYŞEN IŞIK →
Makale Bilgileri
DergiSAR and QSAR in Environmental Research
Yayın TarihiOcak 2022
Cilt / Sayfa33 · 193-214
Scopus ID2-s2.0-85126051425
Özet
Some novel substituted thiazolylhydrazine derivatives were designed, synthesized and their inhibitory effects on acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes and antioxidant activities were investigated. The structures of the synthesized compounds were determined using different spectroscopic techniques such as 1H-NMR, 13C-NMR, and HRMS. According to the enzyme inhibition results, the synthesized compounds showed selectivity against BuChE enzyme inhibition. Compounds 5e, 5g, 5i and 5j displayed significant BuChE inhibition potencies. Among them, compound 5i was found to be the most effective derivative with an IC50 value of 56.01 ± 0.054 µM. In addition, their antioxidant properties were evaluated in vitro through the 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay. For compounds 5e, 5g, 5i and 5j in silico molecular docking and 100 ns molecular dynamics simulations studies against the BuChE enzyme were performed to determine possible protein-ligand interactions and stability. DFT-D3 study was performed to stabilize of compounds 5e, 5g, 5i and 5j both in gas and solvent medium and investigated their electronic properties. Of all geometries, that of DMSO is the lowest one.
Yazarlar (8)
1
Ayşen Işık
2
Ulviye Acar Çevik
ORCID: 0000-0003-3537-2544
3
Arzu Karayel
4
Ismail Celik
ORCID: 0000-0002-8146-1663
5
Tugba Ercetin
6
Ahmet Kocak
7
Yusuf Özkay
8
Zafer Asım Kaplancıklı
Anahtar Kelimeler
Alzheimer’s disease
antioxidant activity
DFT-D3
molecular docking
thiazolylhydrazine
Kurumlar
Anadolu Üniversitesi
Eskisehir Turkey
Eastern Mediterranean University
Famagusta Turkey
Erciyes Üniversitesi
Kayseri Turkey
Hitit University
Corum Turkey
Selçuk Üniversitesi
Selçuklu Turkey
Metrikler
7
Atıf
8
Yazar
5
Anahtar Kelime