Publication
Title
FT-IR, FT-Raman and molecular docking study of ethyl 4-(2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)acetamido)benzoate
Author
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.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2016
ISSN
0022-2860
Volume/pages
1111(2016), p. 9-18
ISI
000371941400002
Full text (Publisher's DOI)
Full text (open access)
The author-created version that incorporates referee comments and is the accepted for publication version Available from 01.05.2018
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 10.05.2016
Last edited 17.06.2017
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