Comprehensive Experimental and Computational Evaluation of Novel Linagliptin-Analogues: Synthesis, DFT Calculations, Molecular Modeling, and In Vitro Anticancer/Antioxidant Activities
Yazarlar (5)
Öğr. Gör. Ömer Dilek Isparta Uygulamalı Bilimler Üniversitesi, Türkiye
Öğr. Gör. Dilek Bahar Erciyes Üniversitesi, Türkiye
Doç. Dr. Tolga Acar YEŞİL Sinop Üniversitesi, Türkiye
Yağmur Özkara
Erciyes Üniversitesi, Türkiye
Erciyes 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 | Computational Biology and Chemistry (Q1) | ||
| Dergi ISSN | 1476-9271 Dergi Bilgileri (2026) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2026 |
| Cilt / Sayı / Sayfa | 123 / 1 / – | DOI | 10.1016/j.compbiolchem.2026.108999 |
| Makale Linki | https://doi.org/10.1016/j.compbiolchem.2026.108999 | ||
| UAK Araştırma Alanları |
Organik Kimya
Spektroskopi
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| Özet |
| Recent evidence suggests that linagliptin and its structural derivatives exhibit biological activities beyond glycemic control, highlighting the linagliptin scaffold as a promising platform for multifunctional drug design. In this study, eight novel linagliptin-based azo–imine derivatives (3a–h) were designed, synthesized, and structurally characterized, with the stereochemistry of representative compound 3e confirmed by 2D NMR. Computational analyses (DFT, molecular docking, and molecular dynamics simulations) were employed to support electronic structure elucidation and ligand–protein interaction stability. Specifically, 250 ns molecular dynamics simulations confirmed that the 6XFP-3h complex maintains high structural stability and thermodynamic equilibration throughout the trajectory. All derivatives displayed moderate antioxidant activity (TEAC = 0.46–0.84). Antiproliferative effects were evaluated against A549 … |
| Anahtar Kelimeler |
| 2D NMR | Antioxidant | Azo-Imine | Cytotoxicity | In silico studies | Linagliptin |
Science Direct
Comprehensive Experimental and Computational Evaluation of Novel Linagliptin-Analogues: Synthesis, DFT Calculations, Molecular Modeling, and In Vitro Anticancer/Antioxidant Activities
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 2 |
| Google Scholar | 3 |