Isovanillin-derived bis-hydrazones as dual cholinesterase and carbonic anhydrase inhibitors: synthesis, enzymatic profiling, and computational insights from molecular docking and dynamics
Yazarlar (5)
Prof. Dr. Cüneyt Türkeş Türkiye
Doç. Dr. Gönül Yapar Türkiye
Doç. Dr. Hatice Esra DURAN Kafkas Üniversitesi, Türkiye
Doç. Dr. Nebih Lolak Adıyaman Üniversitesi, Türkiye
Doç. Dr. Süleyman Akocak Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | FUTURE MEDICINAL CHEMISTRY (Q3) | ||
| Dergi ISSN | 1756-8919 Dergi Bilgileri (2026) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 02-2026 |
| Cilt / Sayı / Sayfa | 18 / 3 / 237–253 | DOI | 10.1080/17568919.2026.2617608 |
| Makale Linki | https://doi.org/10.1080/17568919.2026.2617608 | ||
| UAK Araştırma Alanları |
Tıbbi Biyokimya
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| Özet |
| AimsTo develop isovanillin-based bis-hydrazones as multitarget inhibitors of acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and human carbonic anhydrase I/II (hCA I/II).Materials & methodsTwelve bis-hydrazones (4a–4l) were synthesized in two steps and evaluated by spectrophotometric enzyme assays, Lineweaver–Burk kinetics, molecular docking, MM-GBSA, molecular dynamics simulations, and in silico ADME/Tox profiling.ResultsAll compounds showed nanomolar inhibition. Compound 4d was the most potent AChE/BChE inhibitor (KI = 10.46 and 3.56 nM), while 4a and 4j led the hCA I/II panel (KI = 3.46 and 16.12 nM). Docking, MM-GBSA, and molecular dynamics supported dual-site cholinesterase engagement and non-zinc, peripherally anchored hCA inhibition.ConclusionsIsovanillin-based bis-hydrazones, particularly 4d, 4a, and 4j, represent promising multitarget leads for cholinergic and h … |
| Anahtar Kelimeler |
| Isovanillin | bis-hydrazone derivatives | cholinesterase inhibition | carbonic anhydrase inhibition | molecular docking | ADMET profiling | molecular dynamics |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 10 |
| Google Scholar | 12 |