| Yazarlar (3) |
Merve Nurhan Güney
Gazi Üniversitesi, Türkiye |
|
Şenay Yurdakul
Gazi Üniversitesi, Türkiye |
|
Belgin ERDEM
Kırşehir Ahi Evran Üniversitesi, Türkiye |
| Özet |
| In this study, we describe the structural characterization of methyl 6-quinolyl ether (M6-QE) molecule by Fourier Transform Infrared, Raman, and Nuclear Magnetic Resonance spectroscopic analysis. The molecular geometry of the title molecule was optimized by using density functional theory (DFT/B3LYP) with the 6–311++G(d,p) basis set. Molecular characteristics like highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energy, molecular electrostatic potential (MEP) distribution, atomic charges, Fukui, and electron localization functions (ELFs) are computed. Basic thermodynamic properties such as entropy, enthalpy changes, heat capacity, Gibbs free energy, and zero-point vibrational energy under constant pressure in the gas phase for different temperature values were also calculated. Further, nonlinear optical parameters such as dipole moment and linear and first-order hyperpolarizabilities of the title molecule have been studied. Infections caused by microorganisms resistant to antibiotics are still difficult to treat. The antimicrobial activity of M6-QE against pathogenic bacteria and yeast was also investigated in this study. M6-QE was determined to have quite potent antimicrobial activity against B. subtilis and K. pneumoniae. Moreover, this compound showed anti-quorum sensing (QS) activity in C. violaceum ATCC 12472. Also, the title molecule was docked into the reactive regions of protein structures of some microorganisms, and the docking minimum binding affinity values were given. Experiments have demonstrated that M6-QE inhibits harmful bacteria and stops QS, which makes the molecule a viable option for the creation of novel antimicrobial medications. |
| Anahtar Kelimeler |
| Antimicrobial activity | DFT | infrared and Raman Spectra | NMR |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | Spectroscopy Letters |
| Dergi ISSN | 0038-7010 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCOPUS |
| Dergi Grubu | Q3 |
| Makale Dili | İngilizce |
| Basım Tarihi | 10-2025 |
| Cilt No | 58 |
| Sayı | 9 |
| Sayfalar | 1 / 20 |
| Doi Numarası | 10.1080/00387010.2025 |
| Makale Linki | https://www.tandfonline.com/doi/full/10.1080/00387010.2025.2569625?src=exp-la |
| Atıf Sayıları |
