scholarly journals Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and Molecular docking study

Heliyon ◽  
2021 ◽  
pp. e08204
Author(s):  
Mouna Medimagh ◽  
Noureddine Issaoui ◽  
Sofian Gatfaoui ◽  
Silvia Antonia Brandán ◽  
Omar Al-Dossary ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Ir Spectrum ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Ft Ir ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Synthesis, Molecular Docking and Radical Scavenging Activity of 1,2,4,5-Tetrasubstituted Imidazole Derivatives

2019 ◽  
Vol 31 (11) ◽  
pp. 2448-2452
Author(s):  
Somashekara Bhadrachar ◽  
Giriyapura R. Vijayakumar ◽  
Kittappa M. Mahadevan ◽  
Thippeswamy Basavaraja
Keyword(s):  
Molecular Docking ◽  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Docking Study ◽  
Ceric Ammonium Nitrate ◽  
Assay Method ◽  
Molecular Docking Study ◽  
Ft Ir ◽  
Free Radical Scavenging Assay

A series of 1,2,4,5-tetrasubstituted imidazoles (2a-g) were synthesized using 1,2-diketone, 1-naphthaldehyde, substituted aromatic amine and ammonium acetate in the presence of ceric ammonium nitrate as a catalyst. The synthesized compounds were characterized by FT-IR, 1H NMR, Mass spectra and explored for their antioxidant activity by DPPH free radical scavenging assay method. Among the synthesized compounds 2a, 2e and 2f exhibit good antioxidant activities. Molecular docking study was also been performed to know the possible interactions between the synthesized compound and antioxidant receptor 3MNG.

FT-IR, NBO, HOMO–LUMO, MEP analysis and molecular docking study of 1-[3-(4-Fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone

2015 ◽  
Vol 136 ◽  
pp. 483-493 ◽  
Author(s):  
Y. Sheena Mary ◽  
C. Yohannan Panicker ◽  
M. Sapnakumari ◽  
B. Narayana ◽  
B.K. Sarojini ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Ft Ir ◽  
Homo Lumo

Spectroscopic analysis (FT-IR, FT-Raman and NMR) and molecular docking study of ethyl 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-acetate

2016 ◽  
Vol 1119 ◽  
pp. 451-461 ◽  
Author(s):  
Adel S. El-Azab ◽  
K. Jalaja ◽  
Alaa A.-M. Abdel-Aziz ◽  
Abdulrahman M. Al-Obaid ◽  
Y. Sheena Mary ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Spectroscopic Analysis ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Ft Ir ◽  
Ft Raman
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