Synthesis, spectroscopic, computational (DFT/B3LYP), AChE inhibition and antioxidant studies of imidazole derivative

Ahmad, F. and Alam, M.J. and Alam, M. and Azaz, S. and Parveen, M. and Park, S. and Ahmad, S. (2018) Synthesis, spectroscopic, computational (DFT/B3LYP), AChE inhibition and antioxidant studies of imidazole derivative. Journal of Molecular Structure, 1151. pp. 327-342. ISSN 222860

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The present study reports the synthesis and evaluation of biological properties of 3a,8a-dihydroxy-8-oxo-1,3,3a,8a-tetrahydroindeno[1,2-d]imidazol-2(1H)-iminium chloride (3). The structure was confirmed by the FTIR, NMR, MS, CHN microanalysis and X-ray crystallographic analysis. Quantum chemical calculations have been performed at B3LYP-D3/6–311++G(d,p) level of theory to study the molecular geometry, IR, (1H and 13C) NMR, UV/Vis spectra and other molecular parameters of the asymmetric unit of crystal of imidazole compound (3). An empirical dispersion correction to hybrid functional (B3LYP-D3) has been incorporated in the present calculations due to presence of non-covalent interaction, Cl⋯H-O, in the present compound. The remarkable agreement has been observed between theoretical data and those measured experimentally. Moreover, the Hirshfeld analysis was carried out to ascertain the secondary interactions and associated 2D fingerprint plots. The synthesized imidazole derivative showed promising antioxidant property and inhibitory activity against acetylcholinesterase (AChE). Molecular docking was also performed in order to explain in silico antioxidant studies and to ascertain the probable binding mode of compound with the amino acid residues of protein.

Item Type: Article
Uncontrolled Keywords: AChE; Antioxidant; Crystal structure; DFT; Imidazole; Molecular docking
Subjects: Q Science > QD Chemistry
Divisions: Faculties > Faculty of Science > Department of Chemistry
Depositing User: AMU Library
Date Deposited: 20 Jan 2018 05:20
Last Modified: 20 Jan 2018 05:20

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