SYNTHESIS, CHARACTERIZATION, X-RAY STRUCTURE, ANTIOXIDANT ACTIVITY AND MOLECULAR DOCKING STUDIES OF 1-BENZOYL-3-[2-(3-BENZOYLTHIOUREIDO)-PHENYL]THIOUREA
الملخص
A new bisbenzoyl thiourea derivative namely, 1-Benzoyl-3-[2-(3-benzoylthioureido)-phenyl] thiourea was prepared from the reaction of benzoylisothiocyanate with ortho-phenylenediamine in acetone as solvent. The molecular structural of the synthesized bisbenzoyl thiourea was confirmed by FT-IR and nuclear magnetic resonance (1H and 13C-NMR) spectroscopy techniques. Single Crystal X-ray diffraction (SCXRD) was also carried out to determine molecular structure which indicating that the new bisbenzoyl thiourea crystallized in the triclinic crystal system with space group of P-1 and the dimension of the unit cell are a = 9.356(2) Å, b= 13.484(3) Å, c = 17.346(4) Å and α = 81.122(3) °, β = 77.234(3) °, γ = 82.009(3) and v= 2096.1(8)Å3. The antioxidant properties studies by using DPPH method showed that the compound exhibits a strong antioxidant activity of about 85%. The molecular docking investigation was carried out to determine the inhibitory effect of the synthesized bisbenzoyl thiourea against the COVID-19 coronavirus and the estimated binding energy between the 6LU7-main protease of the coronavirus and the bisbenzoyl thiourea ligand is -6.92 kcal/mol.
الكلمات المفتاحية:
Benzoyl thiourea derivatives
X-ray
Spectroscopy
Molecular docking
كيفية الاقتباس
Hamza Milad Ahmed Abosadiya. (2025). SYNTHESIS, CHARACTERIZATION, X-RAY STRUCTURE, ANTIOXIDANT ACTIVITY AND MOLECULAR DOCKING STUDIES OF 1-BENZOYL-3-[2-(3-BENZOYLTHIOUREIDO)-PHENYL]THIOUREA. Bani Waleed University Journal of Humanities and Applied Sciences, 10(1), 56-68. https://doi.org/10.58916/jhas.v10i1.648
إصدار
القسم
Article
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