Synthesis, crystal structure, theoretical chemical activitiy, electrophilicity-based charge transfer (ECT) with DNA bases and molecular docking studies of 2-amino-4-(2,4-dimethoxyphenyl)-5,6-dihydrobenzo[H]quinoline-3-carbonitrile
Yazarlar (4)
Doç. Dr. Serap Uzun Samsun Üniversitesi, Türkiye
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Esra Koç Tokat Gaziosmanpaşa Üniversitesi, Türkiye
Mustafa Ceylan Tokat Gaziosmanpaşa Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q2) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2023) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 03-2023 |
| Cilt / Sayı / Sayfa | 1275 / 1 / – | DOI | 10.1016/j.molstruc.2022.134641 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2022.134641 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
|
||
| Özet |
| In this study, the title compound is synthesized and characterized by X-ray diffraction method, FT-IR, UV–Vis, TGA and NMR spectroscopy. The crystal packing is mainly controlled by N–H…N, C–H…N hydrogen bonds and C–H…π interactions. Hirshfeld surface analysis reveals the presence of intermolecular interactions in the crystal. All theoretical computations (NBO, FMOs, MEP, FF, ECT) are calculated by Density Functional Theory (DFT) at B3LYP level by using 6–311G(d,p) basis set. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO). Also, the interactions between the title molecule and DNA bases are investigated by using the ECT (electrophilicity-based charge transfer) method. Calculations show that the title molecule interacts with the guanine more than other DNA bases. Furthermore, the interactions states between the guanine DNA (PDB:4ENM) and the studied molecule is determined by molecular docking study. |
| Anahtar Kelimeler |
| Density functional theory (DFT) | Electrophilicity-based charge transfer method | Hirshfeld surface | Molecular docking | Quinoline |
Science Direct
Synthesis, crystal structure, theoretical chemical activitiy, electrophilicity-based charge transfer (ECT) with DNA bases and molecular docking studies of 2-amino-4-(2,4-dimethoxyphenyl)-5,6-dihydrobenzo[H]quinoline-3-carbonitrile
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 5 |
| Scopus | 5 |