| Yazarlar (6) |
Doç. Dr. Tuncay KARAKURT
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Büşra Kaya
Griffith University, Avustralya |
|
Onur Şahin
Sinop Üniversitesi, Türkiye |
|
Elif Avcu Altıparmak
Istanbul University-Cerrahpasa, Türkiye |
|
Tülay Bal Demirci
Istanbul University-Cerrahpasa, Türkiye |
|
Bahri Ülküseven
Istanbul University-Cerrahpasa, Türkiye |
| Özet |
| In this study, three novel palladium(II) complexes based on S-methylthiosemicarbazone ligands derived from 1,3-butanedione and 2,4-pentanedione—functionalized with methyl (single bondCH₃), trifluoromethyl (single bondCF₃), and thiophene groups—were synthesized and structurally characterized by spectroscopic methods and single-crystal X-ray diffraction. To evaluate their potential as VEGFR-2 inhibitors, a comprehensive computational investigation was performed. Molecular docking and molecular dynamics (MD) simulations were employed to assess the binding affinities and dynamic stability of the co-ligand (colig) and three complexes (comp1, comp2, and comp3) with the VEGFR-2 receptor (PDB ID: 3CJG).Binding analyses consistently identified colig as the most potent binder, exhibiting the most favorable binding free energy (∆Gbind of −106.282 kJ/mol). MD simulations revealed two distinct … |
| Anahtar Kelimeler |
| Binding mechanisms | Methyl thiosemicarbazone | Molecular docking | Molecular dynamics | X-ray |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | Inorganic Chemistry Communications |
| Dergi ISSN | 1387-7003 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q1 |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2025 |
| Cilt No | 184 |
| Sayı | 1 |
| Sayfalar | 115860 / |
| DOI Numarası | 10.1016/j.inoche.2025.115860 |
| Makale Linki | https://doi.org/10.1016/j.inoche.2025.115860 |
| Atıf Sayıları |
