Title
DFT and experimental (FT-IR and FT-Raman) investigation of vibrational spectroscopy and molecular docking studies of 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4,5-trimethoxy phenyl) acetamide DFT and experimental (FT-IR and FT-Raman) investigation of vibrational spectroscopy and molecular docking studies of 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4,5-trimethoxy phenyl) acetamide
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
1113(2016) , p. 133-145
ISSN
0022-2860
ISI
000373544300016
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
A comprehensive structural and vibrational study of 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4,5-trimethoxyphenyl) acetamide is reported. FT-IR and FT-Raman wavenumbers were compared with the theoretical values obtained from DFT calculations. Theoretical values agree well with the experimental values. Molecular electrostatic potential, frontier molecular orbital analysis and nonlinear optical properties were investigated using theoretical calculations. Natural bond orbital analysis shows that charge in electron density in sigma* and pi* antibonding orbitals and E(2) energies confirms the occurrence of intermolecular charge transfer within the molecule. Nonlinear optical property has also observed by predicting the first and second order hyperpolarizability parameters. As can be seen from the molecular electrostatic potential map of the title molecule, negative region is mainly localized over the carbonyl groups and the mono substituted phenyl ring and the maximum positive region is localized on the NH and hydrogen atoms. Molecular docking results show that the docked ligand title compound forms a stable complex with BRCA2 complex and gives a binding affinity value of -7.6 kcal/mol and results suggest that the compound might exhibit inhibitory activity against BRCA2 complex. (C) 2016 Elsevier B.V. All rights reserved.
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