1620488-77-8Relevant academic research and scientific papers
Discovery of in vitro antitubercular agents through in silico ligand-based approaches
De Vita, Daniela,Pandolfi, Fabiana,Cirilli, Roberto,Scipione, Luigi,Di Santo, Roberto,Friggeri, Laura,Mori, Mattia,Fiorucci, Diego,Maccari, Giorgio,Christopher, Robert Selwyne Arul,Zamperini, Claudio,Pau, Valentina,De Logu, Alessandro,Tortorella, Silvano,Botta, Maurizio
, p. 169 - 180 (2016)
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.
