Please use this identifier to cite or link to this item:
https://open.uns.ac.rs/handle/123456789/18576
Title: | Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by dft and molecular dynamics simulations | Authors: | Thomas Renjith Hossain Mossaraf Sheena Mary Resmi K.S. Armaković Stevan Armaković Sanja Kumar Ashis Nanda Ranjan Vivek Kumar Vijayakumar G. Van Alsenoy C. |
Issue Date: | 2018 | Journal: | Journal of Molecular Structure | Abstract: | © 2018 Elsevier B.V. Solvent-free synthesis pathway for obtaining two imidazole derivatives (2-chloro-1-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole (CLMPDI) and 1-(4-bromophenyl)-2-chloro-4,5-dimethyl-1H-imidazole (BPCLDI) has been reported in this work, followed by detailed experimental and computational spectroscopic characterization and reactivity study. Spectroscopic methods encompassed IR, FT-Raman and NMR techniques, with the mutual comparison of experimentally and computationally obtained results at DFT/B3LYP level of theory. Reactivity study based on DFT calculations encompassed molecular orbitals analysis, followed by calculations of molecular electrostatic potential (MEP) and average local ionization energy (ALIE) values, Fukui functions and bond dissociation energies (BDE). Additionally, the stability of title molecules in water has been investigated via molecular dynamics (MD) simulations, while interactivity with aspulvinonedimethylallyl transferase protein has been evaluated by molecular docking procedure. CLMPDI compound showed antimicrobial activity against all four bacterial strain in both gram positive and gram negative bacteria while, BPCLDI showed only in gram positive bacteria, Staphylococcus Aureus (MTCC1144). The first order hyperpolarizability of CLMPDI and BPCLDI are 20.15 and 6.10 times that of the standard NLO material urea. | URI: | https://open.uns.ac.rs/handle/123456789/18576 | ISSN: | 0022-2860 | DOI: | 10.1016/j.molstruc.2018.01.021 |
Appears in Collections: | PMF Publikacije/Publications |
Show full item record
SCOPUSTM
Citations
48
checked on May 10, 2024
Page view(s)
11
Last Week
1
1
Last month
0
0
checked on May 10, 2024
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.