Computational and Experimental Insights into Azo-Containing Aroylhydrazones: A Promising Class of CDK2 Inhibitors
Yazarlar (3)
Doç. Dr. Tolga Acar YEŞİL Sinop Üniversitesi, Türkiye
Öğr. Gör. Ömer Dilek Isparta Uygulamalı Bilimler Üniversitesi, Türkiye
Prof. Dr. Tahir Tilki Süleyman Demirel Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | JOURNAL OF THE INDIAN CHEMICAL SOCIETY (Q2) | ||
| Dergi ISSN | 0019-4522 Dergi Bilgileri (2025) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2025 |
| Cilt / Sayı / Sayfa | 102 / 7 / 101764–0 | DOI | 10.1016/j.jics.2025.101764 |
| Makale Linki | https://doi.org/10.1016/j.jics.2025.101764 | ||
| UAK Araştırma Alanları |
Organik Kimya
Spektroskopi
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| Özet |
| The discovery of novel small-molecule inhibitors targeting cyclin-dependent kinase 2 (CDK2) remains a critical area of research in drug development. Herein, five new azo-based aroylhydrazones (3a–e) were synthesized with high yields and thoroughly characterized using spectroscopic techniques. DFT calculations with the B3LYP functional and 6–311++G(d,p) basis set demonstrated a strong correlation between theoretical and experimental spectral data. Global reactivity assessments via HOMO-LUMO calculations identified 3e as the most electrophilic compound, while 3b displayed the highest hardness. ADMET evaluations confirmed that all synthesized compounds adhered to Lipinski's Rule of Five, suggesting favorable pharmacokinetic properties. Molecular docking studies against CDK2 revealed strong binding affinities, with the 3PXY-3c complex achieving an outstanding docking score of −10.7 kcal/mol … |
| Anahtar Kelimeler |
| Aroylhydrazones | Kinase inhibition | Molecular docking | MD simulation | DFT calculation |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 13 |
| Google Scholar | 14 |