Publication
Title
Spectroscopic characterization of hydroxyquinoline derivatives with bromine and iodine atoms and theoretical investigation by DFT calculations, MD simulations and molecular docking studies
Author
Abstract
In the present work, spectroscopic characterization of 5,7-dibromo-8-hydroxy quinoline (DBHQ(1)) and 5,7-diiodo-8-hydroxy quinoline (DIHQ(2)) has been obtained theoretically and experimentally. On the basis of potential energy distribution of vibrational modes, complete assignments of wavenumbers were performed yielding good agreement between experimental and theoretical wavenumbers. The HOMO-LUMO plots in the title molecules show the charge transfer in the molecular system through the conjugated paths. The electrophilic and nucleophilic sites are revealed from the molecular electrostatic potential maps. Experimental investigation encompassed spectroscopic characterization by FT-IR and Raman techniques while computational studies included DFT calculation, molecular dynamics (MD) simulations and molecular docking studies. MD simulations provided insights into the reactivity with water and with selected proteins. The molecular docking studies reveal that the ligands bind at the active site of the macromolecule and could restrict or block the functioning of Plasmodium falciparum dihydrofolatereductase-thymidylate synthase (PfDHFR-TS), there by acting as antiprotozoal agents. Drug activity and binding affinity of halogen positional changes in the title molecules with target protein were reported and this study thesaurus the effects of bio-efficiency in the molecule.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2018
ISSN
0022-2860
Volume/pages
1167 (2018) , p. 95-106
ISI
000435052300012
Full text (Publisher's DOI)
Full text (open access)
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 02.05.2018
Last edited 15.10.2021
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