Combined Experimental and Theoretical Spectroscopic Properties (FT-IR, FT-Ra, Uv-Vis, and NMR), DFT Studies, Biological Activity, Molecular Docking, and Toxicity Investigations of 3-methoxy-1-piperazinylbenzene
Yazarlar (3)
Ceyhun Küçük Gazi Üniversitesi, Türkiye
Şenay Yurdakul
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Prof. Dr. Belgin ERDEM Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Letters in Organic Chemistry (Q4) | ||
| Dergi ISSN | 1570-1786 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2023 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 20 / 5 / 457–480 | DOI | 10.2174/1570178620666221130154652 |
| Makale Linki | http://dx.doi.org/10.2174/1570178620666221130154652 | ||
| Özet |
properties such as antimicrobial, antituberculosis, anticancer, antiviral, and antimalarial activity, as well as HIV protease inhibitors and antidepressant activity. Therefore, the structural, spectroscopic, electronic, optic, and thermodynamic properties, and biological activity of the 3-methoxy-1- piperazinylbenzene molecule, which is a piperazine derivative, were investigated in this study. B3LYP /6-311++G(d,p) basis set except for NMR calculations. NMR analyses were calculated with 6-311++G(2d,p) and were recorded experimentally. each other. Also, the Uv-Vis absorbance spectrum for the title molecule was recorded and calculated. They were found to be in harmony with each other. According to the results of molecular orbital analysis and other quantum chemical properties, this molecule has low reactivity and stability. The reactive areas of the ligand were investigated by using MEP map, Fukui functions, and electronic charge analyses, and also performing ELF and LOL analysis. As a result of all these analysis methods, electrophilic regions of the molecule were found to be similar. Some thermodynamic properties at different temperatures and non-linear optical properties were investigated. The increase in enthalpy and entropy values depending on the temperature rise indicates that the thermodynamic structure of the molecule has changed. Also, this molecule has an important non-linear optical response. microorganisms and a good drug score. |
| Anahtar Kelimeler |
| 3-methoxy-1-piperazinylbenzene | bioactivity | DFT | molecular docking | spectroscopy | toxicity |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 3 |