Synthesis in-silico molecular docking ADMET profiling and DFT-based characterization of 3-phenyl-4- 2-acetoxy-3-methoxybenzylideneamino -4 5-dihydro-1H-1 2 4-triazol-5-one
Yazarlar (6)
Kenan Gören
Gül Kotan
Prof. Dr. Muzaffer ALKAN Kafkas Üniversitesi, Türkiye
Abdurrahman Gürbüz
Sevda Manap
Prof. Dr. Haydar YÜKSEK Kafkas Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | ıranian Journal of Science (Q3) | ||
| Dergi ISSN | 1735-207X Dergi Bilgileri (2026) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2026 |
| Cilt / Sayı / Sayfa | 23 / 233 / 1–20 | DOI | 10.1007/s13738-026-03534-7 |
| Makale Linki | https://link.springer.com/article/10.1007/s13738-026-03534-7 | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In this study, a previously synthesized Schiff base derivative, 3-phenyl-4-(2-acetoxy-3-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (PAMT), was synthesized and its structural, electronic, and pharmacokinetic properties were comprehensively investigated using density functional theory (DFT). The molecular structure of the PAMT was further characterized by FT-IR, 1H-NMR, and 13C-NMR spectroscopic techniques. Theoretical IR and NMR spectra were computed using the Gaussian 09 W program with the GIAO method, and the calculated results were systematically compared with the experimental data. Geometric optimizations were performed using the 6-311G+(d, p) basis set with the B3LYP and B3PW91 methods via Gaussian 09 W software. Molecular Electrostatic Potential (MEP) maps were generated to determine the reactive sites and electrostatic surface properties of the molecule. As a ... |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 3 |