Synthesis of acetylenic alcohols based on cyclopropylacetylene, their theoretical energetic characterization, and molecular docking analysis with nadph oxidase (7U8G) protein

M.E. Ziyadullaev, S.E. Nurmanov, F.Kh. Buriev, F.J. Abdukhalikov

Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi · 2026-yil

Annotatsiya

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.

Maqola ma’lumotlari
MualliflarM.E. Ziyadullaev, S.E. Nurmanov, F.Kh. Buriev, F.J. Abdukhalikov
JurnalSamarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi
NashriyotСамарқанд давлат университети
ISSN2091-5446, 2181-1296
Nashr sanasi2026-01-01
Jild1
Son2
Betlar63-71
TilIngliz
Ilmiy sohaKimyo
DOI10.59251/2181-3973.2025.v1.138.1.3773
Indeksga qo‘shilgan2026-09-02

DOI: 10.59251/2181-3973.2025.v1.138.1.3773 · Maqolaning asl sahifasi

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Iqtibos keltirish

APAM.E. Ziyadullaev, S.E. Nurmanov, F.Kh. Buriev, & F.J. Abdukhalikov (2026). SYNTHESIS OF ACETYLENIC ALCOHOLS BASED ON CYCLOPROPYLACETYLENE, THEIR THEORETICAL ENERGETIC CHARACTERIZATION, AND MOLECULAR DOCKING ANALYSIS WITH NADPH OXIDASE (7U8G) PROTEIN. Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi, 1(2), 63-71. https://doi.org/10.59251/2181-3973.2025.v1.138.1.3773
GOST (OAK)M.E. Ziyadullaev va b. SYNTHESIS OF ACETYLENIC ALCOHOLS BASED ON CYCLOPROPYLACETYLENE, THEIR THEORETICAL ENERGETIC CHARACTERIZATION, AND MOLECULAR DOCKING ANALYSIS WITH NADPH OXIDASE (7U8G) PROTEIN // Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi. – 2026. – T. 1, № 2. – P. 63-71. – DOI: 10.59251/2181-3973.2025.v1.138.1.3773.
MLAM.E. Ziyadullaev, S.E. Nurmanov, F.Kh. Buriev, and F.J. Abdukhalikov. “SYNTHESIS OF ACETYLENIC ALCOHOLS BASED ON CYCLOPROPYLACETYLENE, THEIR THEORETICAL ENERGETIC CHARACTERIZATION, AND MOLECULAR DOCKING ANALYSIS WITH NADPH OXIDASE (7U8G) PROTEIN.” Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi, 1(2), 63-71, 2026. https://doi.org/10.59251/2181-3973.2025.v1.138.1.3773
ChicagoM.E. Ziyadullaev, S.E. Nurmanov, F.Kh. Buriev, and F.J. Abdukhalikov. “SYNTHESIS OF ACETYLENIC ALCOHOLS BASED ON CYCLOPROPYLACETYLENE, THEIR THEORETICAL ENERGETIC CHARACTERIZATION, AND MOLECULAR DOCKING ANALYSIS WITH NADPH OXIDASE (7U8G) PROTEIN.” Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi, 1(2), 63-71 (2026). https://doi.org/10.59251/2181-3973.2025.v1.138.1.3773
HarvardM.E. Ziyadullaev, S.E. Nurmanov, F.Kh. Buriev, and F.J. Abdukhalikov (2026) ‘SYNTHESIS OF ACETYLENIC ALCOHOLS BASED ON CYCLOPROPYLACETYLENE, THEIR THEORETICAL ENERGETIC CHARACTERIZATION, AND MOLECULAR DOCKING ANALYSIS WITH NADPH OXIDASE (7U8G) PROTEIN’, Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi, 1(2), 63-71. https://doi.org/10.59251/2181-3973.2025.v1.138.1.3773
BibTeX
@article{meziyadullaev2026,
  title = {SYNTHESIS OF ACETYLENIC ALCOHOLS BASED ON CYCLOPROPYLACETYLENE, THEIR THEORETICAL ENERGETIC CHARACTERIZATION, AND MOLECULAR DOCKING ANALYSIS WITH NADPH OXIDASE (7U8G) PROTEIN},
  author = {M.E. Ziyadullaev and S.E. Nurmanov and F.Kh. Buriev and F.J. Abdukhalikov},
  journal = {Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi},
  year = {2026},
  volume = {1},
  number = {2},
  pages = {63-71},
  doi = {10.59251/2181-3973.2025.v1.138.1.3773},
  url = {https://doi.org/10.59251/2181-3973.2025.v1.138.1.3773}
}

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