Design, synthesis, and quantum chemical calculations of triazole-based aroylhydrazone molecules: Dual assessment of antioxidant properties via in vitro and in silico approaches
Yazarlar (4)
Öğr. Gör. Ömer Dilek Isparta Uygulamalı Bilimler Üniversitesi, Türkiye
Doç. Dr. Tolga Acar YEŞİL Sinop Üniversitesi, Türkiye
Prof. Dr. Tahir Tilki Süleyman Demirel Üniversitesi, Türkiye
Prof. Dr. Bülent Dede Süleyman Demirel Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q2) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2025) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2025 |
| Cilt / Sayı / Sayfa | 1322 / 1 / 140502–0 | DOI | 10.1016/j.molstruc.2024.140502 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2024.140502 | ||
| UAK Araştırma Alanları |
Organik Kimya
Spektroskopi
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| Özet |
| In this study, five novel Triazole-Based Aroylhydrazone compounds (6a-e) were synthesized in high yields (87–79 %), starting from deferasirox which has known iron chelator, and characterized with NMR, FTIR, Mass, and UV–vis spectroscopic methods. Quantum chemical calculations of all synthesized molecules were performed at the DFT/B3LYP/6-311G(d,p) level. It was observed that both theoretical and experimental spectral values were compatible. Optimized molecular geometries were acquired from DFT calculations and used in molecular docking studies. Tyrosinase (PDB ID: 3NM8) protein was utilized in molecular docking studies. 6d-3NM8 complex had the highest docking score with the -10.1 kcal/mol. Stabilization of the 6d-3NM8 complex during 100 ns was determined via molecular dynamics simulation. Intramolecular interactions of all molecules were also examined by NCI-RDG analysis. The … |
| Anahtar Kelimeler |
| Antioxidant activity | CUPRAC | Deferasirox | Molecular docking | Molecular dynamics simulation |
Science Direct
Design, synthesis, and quantum chemical calculations of triazole-based aroylhydrazone molecules: Dual assessment of antioxidant properties via in vitro and in silico approaches
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 20 |
| Scopus | 20 |
| Google Scholar | 24 |