In this study, an efficient synthetic method for a series of novel aromatic acetylenic alcohols (1-6) was developed based on cyclopropylacetylene and various substituted benzaldehyde derivatives. The reaction was performed at room temperature in the presence of potassium tert-butoxide (t-BuOK), yielding the desired products in high yields of 85-91%. The chemical structures of the synthesized compounds were unambiguously characterized using 1H, 13C, and 19F NMR spectroscopy. Furthermore, the energetic parameters of the compounds were investigated using HyperChem 7.0 software to theoretically substantiate their structural stability. The electronic characteristics were further analyzed using Density Functional Theory (DFT) at the B3LYP/6-31G level within the Gaussian software suite. To evaluate their potential biological activity, molecular docking studies were conducted against the 7U8G (NOX2) target protein. Among the tested compounds, 3-cyclopropyl-1-(3-(trifluoromethyl)phenyl)prop-2-yn-1-ol exhibited the highest binding affinity with a docking score of -8.1 kcal/mol. This compound was found to form a stable hydrogen bond with the HIS A:209 amino acid residue of the protein. The obtained theoretical data were found to be in high correlation with the experimental and spectral results.
| Mualliflar | M.E. Ziyadullaev, S.E. Nurmanov, F.Kh. Buriev, F.J. Abdukhalikov |
|---|---|
| Jurnal | Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi |
| Nashr sanasi | 2026-01-01 |
| Jild | 1 |
| Son | 2 |
| Betlar | 63-71 |
| DOI | 10.59251/2181-3973.2025.v1.138.1.3773 |
DOI: 10.59251/2181-3973.2025.v1.138.1.3773 · Maqolaning asl sahifasi
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Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi — barcha maqolalar