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Efficient synthesis and characterization of novel indolizines: exploration of in vitro COX-2 inhibitory activity and molecular modelling studies

Abstract

A series of novel indolizine scaffold incorporating cyano group at 7 position as potential cyclooxygenase (COX)-2 inhibitors has been synthesized and characterized by FT-IR, NMR, LC-MS, and elemental analysis. Molecular modelling study was carried out to explore the COX-2 binding properties of the synthesized compounds, in an endeavour to provide additional insights on inhibitory potential to treat and/or manage inflammation and pain. All compounds demonstrated comparable docking scores with that of Indomethacin, a potent nonsteroidal anti-inflammatory drug. Additional empirical scoring functions were also investigated to estimate the best ligand orientation into the binding site. Halogen atoms at para position of the benzoyl ring at third position of indolizine nucleus showed promising COX-2 inhibitory activity. The observed promising activity was favoured by ethyl moiety at second position of the indolizine nucleus. These findings will provide insights into structural requirement for designing novel indolizine scaffolds as potent COX-2 inhibitors.

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Publication details

The article was received on 18 Dec 2017, accepted on 07 Feb 2018 and first published on 07 Feb 2018


Article type: Paper
DOI: 10.1039/C7NJ05010K
Citation: New J. Chem., 2018, Accepted Manuscript
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    Efficient synthesis and characterization of novel indolizines: exploration of in vitro COX-2 inhibitory activity and molecular modelling studies

    S. Chandrashekharappa, K. N. Venugopala, C. Tratrat, F. Mahomoodally, B. E. Al-Dhubiab, M. Haroun, R. Venugopala, M. K. Mohan, R. S. Kulkarni, M. V. Attimarad, S. Harsha and B. Odhav, New J. Chem., 2018, Accepted Manuscript , DOI: 10.1039/C7NJ05010K

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