Synthesis, spectroscopic characterization, biological activities, X-ray diffraction and molecular docking studies of 2-methyl-3-(thiazol-2-ylcarbamoyl)phenylacetate
Yazarlar (4)
Doç. Dr. Şükriye ÇAKMAK Sinop Üniversitesi, Türkiye
Doç. Dr. Tuğba AK KİRBAŞ Sinop Üniversitesi, Türkiye
Doç. Dr. Filiz Öztürk Ondokuz Mayis Üniversitesi, Türkiye
Doç. Dr. Aysel VEYİSOĞLU Sinop 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 (2022) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 12-2022 |
| Cilt / Sayı / Sayfa | 1270 / 1 / 133937–0 | DOI | 10.1016/j.molstruc.2022.133937 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2022.133937 | ||
| UAK Araştırma Alanları |
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| Özet |
| We performed a different methodology for amide bond formation, the 2-methyl-3-(thiazol-2-ylcarbamoyl)phenylacetate (MTP) compound, which was prepared from the reaction of 3-acetoxy-2-methylbenzoic anhydride with thiazol-2-amine. The MTP compound was characterized with the assistance of various spectral techniques including IR, 1H NMR, 13C NMR, XRD and elemental analysis. The MTP has been crystallized in the monoclinic space group P21/n. The ground state molecular structure (GSMS) of the optimized MTP was obtained using the DFT/B3LYP/6–31G(d,p) method. Then, intermolecular interactions for the MTP crystal were conducted by the 2D and 3D Hirshfeld analyses. Next, the DFT-optimized structure of MTP compound was used to perform molecular docking studies with the proteins of bacterial and fungal organisms in order to find the most preferred binding mode of ligand within the protein … |
| Anahtar Kelimeler |
| Amide synthesis | Antimicrobial sctivity | Hirshfeld analysis | Molecular docking | Spectroscopic studies | X-ray Diffraction |
Science Direct
Synthesis, spectroscopic characterization, biological activities, X-ray diffraction and molecular docking studies of 2-methyl-3-(thiazol-2-ylcarbamoyl)phenylacetate
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| Web of Science | 1 |