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Elsevier, European Journal of Medicinal Chemistry, (121), p. 169-180

DOI: 10.1016/j.ejmech.2016.05.032

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Discovery of in vitro antitubercular agents through in silico ligand-based approaches

Journal article published in 2016 by Daniela De Vita, Fabiana Pandolfi, Roberto Cirilli, Luigi Scipione ORCID, Roberto Di Santo ORCID, Laura Friggeri, Mattia Mori, Diego Fiorucci, Giorgio Maccari, Robert Selwyne Arul Christopher, Rsa Christopher, Claudio Zamperini, Valentina Pau, Alessandro De Logu, Silvano Tortorella and other authors.
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The development of new anti-tubercular agents represents a constant challenge mostly due to the insurgency of resistance to the currently available drugs. In this study, a set of 60 molecules were selected by screening the Asinex and the ZINC collections and an in house library by means of in silico ligand-based approaches. Biological assays in Mycobacterium tuberculosis H37Ra ATCC 25177 strain highlighted (±)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl-4-(3,4-dichlorophenyl)piperazine-1-carboxylate (5i) and 3-(4-chlorophenyl)-5-(2,4-dimethylpyrimidin-5-yl)-2-methylpyrazolo[1.5-a]pyrimidin-7(4H)-one (42) as the most potent compounds, having a Minimum Inhibitory Concentration (MIC) of 4 and 2 μg/4g/mL respectively. These molecules represent a good starting point for further optimization of effective anti-TB agents