Synthesis, spectroscopic analysis, quantum chemical calculations and in silico biological activity studies of a new series of 8-aryl xanthine
Yazarlar (5)
Prof. Dr. Mustafa Tuğfan BİLKAN
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Bursa Teknik Üniversitesi, Türkiye
Bursa Teknik Üniversitesi, Türkiye
Doç. Dr. Çiğdem BİLKAN
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Bursa Teknik Üniversitesi, Türkiye
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | Journal of Molecular Structure |
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | Türkçe |
| Basım Tarihi | 04-2024 |
| Cilt No | 1302 |
| Sayı | 1 |
| DOI Numarası | 10.1016/j.molstruc.2024.137485 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2024.137485 |
| Özet |
| Xanthines and its derivatives are important bronchodilator agents in treating asthma and bronchitis. In this work, four new 8-aryl xanthine derivatives were synthesized and characterized using spectroscopic techniques (FT-IR, NMR) and elemental analysis. Density Functional Theory (DFT) approach is a reliable way to predict the physicochemical and biological properties of the structures. Investigations on the molecular structure, electronic and vibrational characteristics, UV-visible absorption bands, molecular electrostatic potential maps, and frontier molecular orbital analysis of 8-aryl xanthines were performed using DFT/B3LYP level of theory with 6–311++G(d,p) basis set. The theoretical data and experimental observations were in good agreement. In addition, drug-likeness, ADME, and toxicity parameters were calculated to reveal the biological potential of the compounds. |
| Anahtar Kelimeler |
| Chemical synthesis | In silico ADME-T prediction | Quantum chemical calculations | Xanthines |
Science Direct
Synthesis, spectroscopic analysis, quantum chemical calculations and in silico biological activity studies of a new series of 8-aryl xanthine
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 2 |
| SCOPUS | 3 |
| Google Scholar | 4 |