Solution-phase multifunctional modulation of cholinesterases and carbonic anhydrases by thiourea–pyrimidine benzenesulfonamides: Kinetics and explicit-solvent molecular dynamics
Yazarlar (10)
Doç. Dr. Fatih Tok Türkiye
Alessia Dumani
Sultan Güney
Burçin ˙Irem Abas
Bensu Kozan
Prof. Dr. Cüneyt Türkeş Erzincan Binali Yıldırım Üniversitesi, Türkiye
Doç. Dr. Hatice Esra DURAN Kafkas Üniversitesi, Türkiye
Faika Başoğlu
Türkiye
Türkiye
Prof. Dr. Özge Çevik Türkiye
Abdulilah Ece Türkiye
| Makale Türü | Özgün Makale (SCOPUS dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Liquids | ||
| Dergi ISSN | 0167-7322 Dergi Bilgileri (2026) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 05-2026 |
| Cilt / Sayı / Sayfa | 449 / 0 / – | DOI | 10.1016/j.molliq.2026.129456 |
| Makale Linki | https://doi.org/10.1016/j.molliq.2026.129456 | ||
| UAK Araştırma Alanları |
Tıbbi Biyokimya
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| Özet |
| In aqueous media, enzyme–ligand recognition is shaped not only by direct contacts but also by solvent-mediated interaction networks that persist across time scales. Here, cholinesterases (AChE and BChE) and cytosolic human carbonic anhydrases (hCA I and hCA II) were investigated as two disease-relevant enzyme systems in solution, and twelve thiourea–pyrimidine benzenesulfonamide derivatives were synthesized and structurally characterized. Enzyme inhibition was quantified by steady-state kinetics; inhibition constants (KI) were obtained by nonlinear global fitting of untransformed rate data, with Lineweaver–Burk plots used only for visualization. To connect solution-phase inhibition with molecular recognition, docking was validated by redocking (heavy-atom RMSD <2.0 Å across targets), and representative complexes were examined by 500 ns explicit-solvent MD simulations (TIP3P, 0.15 M NaCl … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 3 |