Experimental Spectroscopic and Computational Studies on A New Synthesized Sulfisoxazole Derivative; Molecular Docking, Drug-likeness, ADME, Toxicity Predictions and Carbonic Anhydrase II Activity Investigations
Yazarlar (5)
Prof. Dr. Mustafa Tuğfan BİLKAN
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Çankırı Karatekin Üniversitesi, Türkiye
Doç. Dr. Çiğdem BİLKAN
Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Çankırı Karatekin Üniversitesi, Türkiye
Çankırı Karatekin Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
|
| Makale Alt Türü | ESCI dergilerinde yayınlanan tam makale |
| Dergi Adı | Gazi University Journal of Science |
| Dergi ISSN | 2147-1762 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | TR DİZİN |
| Makale Dili | İngilizce |
| Basım Tarihi | 03-2025 |
| Cilt No | 38 |
| Sayı | 1 |
| Sayfalar | 383 / 400 |
| DOI Numarası | 10.35378/gujs.1474009 |
| Makale Linki | https://doi.org/10.35378/gujs.1474009 |
| Özet |
| In this paper, 5-Dimethylamino-2-hydroxy-3-methoxy benzaldehyde sulfisoxazole (5DHMS) and Cu(5DHMS)2 compounds have been synthesized. The molecular structure characterizations were performed using experimental and computational methods. In the experimental part of the study, CHNS, FT-IR, NMR, TGA, and LC-MS analysis techniques were used. Density Functional Theory (DFT) was selected for the calculation level in the theoretical part. Firstly, optimized structures were obtained from the predicted 3D structures. Vibrational modes were calculated using the optimized structures of the compounds. The vibrational modes of each compound were analyzed in detail using potential energy distribution (PED). Molecular electrostatic potential and HOMO-LUMO maps were drawn. Global chemical reactivity descriptors of compounds were determined. Moreover, the effects of solvent media on chemical reactivity descriptors were revealed in detail. Protein-ligand interactions with the target receptor carbonic anhydrase II enzyme were performed. In addition, some essential biological activity parameters such as drug-likeness, toxicity, and ADME predictions were examined in silico. |
| Anahtar Kelimeler |
| In silico predictions | Molecular docking | Quantum chemical calculations | Sulfisoxazole Derivatives | Vibrational spectroscopy |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 1 |
| SCOPUS | 1 |
| Google Scholar | 1 |