Publication
Title
Two novel imidazole derivatives : combined experimental and computational study
Author
Abstract
Two novel imidazole derivatives, 2-chloro-4,5-dimethyl-1-phenyl-1H-imidazole (C11H11ClN2)(PHENYLI) and 2-chloro-4,5-dimethyl-1-(o-tolyl)-1H-imidazole (C12H13ClN2) (TOLYLI), have been obtained by a procedure based on solvent-free synthesis pathway. Newly synthetized imidazole derivatives have been characterized experimentally by IR, FT-Raman and NMR techniques, while their reactive properties have been predicted on the basis of density functional theory (DFT) calculations and molecular dynamics (MD) simulations. The NLO behavior of the title compounds is greater than that of the standard NLO material urea. MEP analysis gives the most reactive sites in the molecules. TOLYLI compound reveals anti-bacterial activity against all four bacterial strain in both gram positive and gram negative bacteria and PHENYLI compound showed in gram positive and gram negative bacteria both with very good immense and has more sensitive. Interactions of these novel imidazole derivatives with selected protein have been computationally investigated by molecular docking procedure. The docking studies suggest that the compounds might exhibit inhibitory activity against APO-liver alcohol dehydrogenase inhibitor.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2018
ISSN
0022-2860
Volume/pages
1173 (2018) , p. 221-239
ISI
000446286200026
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 12.07.2018
Last edited 20.09.2021
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