Title
FT-IR, FT-Raman and molecular docking study of ethyl 4-(2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)acetamido)benzoate FT-IR, FT-Raman and molecular docking study of ethyl 4-(2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)acetamido)benzoate
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
1111(2016) , p. 9-18
ISSN
0022-2860
ISI
000371941400002
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
FT-IR and FT-Raman spectra of ethyl 4-(2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)acetamido)benzoate were recorded, assigned and compared with theoretical results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. From the optimized geometry of the molecule, molecular electrostatic potential, nonlinear optical properties and frontier molecular orbitals of the title compound were performed at the DFT level. From the molecular electrostatic potential map, it is evident that the maximum negative region is localized over the sulphur atoms and N-3 atom of triazole ring and the maximum positive region is localized on NH group, indicating a possible site for nucleophilic attack. The predicted nonlinear optical properties of the title compound are much greater than that of urea. The molecular docking studies show that the docked ligand, title compound forms a stable complex with pyrrole inhibitor and gives a binding affinity value of -9.5 kcal/mol and this results suggest that the compound might exhibit inhibitory activity against pyrrole inhibitor. (C) 2016 Elsevier B.V. All rights reserved.
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