Title
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 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
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
1119(2016) , p. 451-461
ISSN
0022-2860
ISI
000378360000054
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The vibrational wavenumbers, molecular structure, MEP, NLO, NBO and HOMO, LUMO analysis of Ethyl 2(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-acetate (EPDA) were reported. The change in electron density in the antibonding orbitals and stabilization energies have been calculated by NBO analysis to give clear evidence of stabilization in the hyperconjugation of hydrogen bonded interaction. The difference in HOMO and LUMO energy support the charge transfer interaction within the molecule. NMR studies and Fukui functions are also reported. From molecular electrostatic potential plot it is evident that the negative charge covers the carbonyl groups, phenyl rings and the positive region is over the CH2 groups with the acetate group. Molecular docking studies shows that the title compound forms a stable complex with pyrrole inhibitor and gives a binding affinity value of -8.3 kcal/mol and the results suggest that the compound might exhibit inhibitory activity against pyrrole inhibitor. (C) 2016 Elsevier B.V. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/de17ab/134621.pdf
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