Structural, spectroscopic (FT-IR, NMR, UV–visible), nonlinear optical (NLO), cytotoxic and molecular docking studies of 4-nitro-isonitrosoacetophenone (ninapH) by DFT method

2017 ◽  
Vol 1139 ◽  
pp. 308-318 ◽  
Author(s):  
Ilhan Kucuk ◽  
Yunus Kaya ◽  
A. Asli Kaya
Keyword(s):  
Molecular Docking ◽  
Nonlinear Optical ◽  
Dft Method ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Ft Ir ◽  
Uv Visible

scholarly journals A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies

2019 ◽  
Vol 65 (2) ◽  
pp. 106
Author(s):  
D. Avcı ◽  
B. Dede ◽  
S. Bahçeli ◽  
And D. Varkal
Keyword(s):  
Molecular Docking ◽  
Nonlinear Optical ◽  
Acyl Carrier Protein ◽  
Inhibitory Effect ◽  
Docking Studies ◽  
Vascular Endothelial ◽  
1H And 13C Nmr ◽  
Molecular Docking Studies ◽  
Ft Ir ◽  
Endothelial Growth Factor

In this work, the 5-acetyl-2,4-dimethylthiazole (C7H9NSO)  molecule was studied by using the experimental UV-vis (in three different solvents) and FT-IR spectral results and theoretically using DFT calculation method. The calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, 1H and 13C NMR chemical shift values, natural bond orbitals and nonlinear optical properties  of  the 5-acetyl-2,4-dimethylthiazole (C7H9NSO)  molecule at the B3LYP/ and HSEH1PBE/6-LanL2DZ  levels of the theory. The spectral results obtained from the quantum chemical calculations of the title compound are in a good agreement with the experimental results. Additionally molecular docking studies were carried out to show vascular endothelial growth factor (VEGFR-2) and β-ketoacyl-acyl carrier protein synthase III (KAS III) inhibitory effect of 5-acetyl-2,4-dimethylthiazole. Molecular docking studies indicated that, 5-acetyl-2,4-dimethylthiazole has potency to be used as an antiproliferative and antibacterial agent.

Spectroscopic (FT-IR, FT Raman and UV-Vis), Quantum Computational and Molecular Docking studies on Propylthiouracil

2021 ◽  
Vol 11 (6) ◽  
pp. 771-791
Author(s):  
A. Anuradha ◽  
Rinnu Sara Saji ◽  
Johanan Christian Prasana ◽  
S. Muthu ◽  
Fathima Rizwana B
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Ft Ir ◽  
Ft Raman
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