Article ID Journal Published Year Pages File Type
1395956 European Journal of Medicinal Chemistry 2012 7 Pages PDF
Abstract

Almond and VolSurf + modelling procedures allowed the structural design of new di- and mono-heteroaryl-ethylenes. The structural modifications suggested by the molecular modelling were verified by the synthesis of the designed molecules and by the evaluation of their in vitro activities against two lung tumour cell lines, A549 and H226. 2-{(E)-2-[5′-(Dibutylamino)-2,2′-bithien-5-yl]vinyl}-1-methylquinolinium iodide exhibited in vitro antiproliferative activity two orders of magnitude higher than that of the most active compound previously synthesized in our laboratory.

Graphical abstractAlmond and VolSurf + approaches allowed the design of new derivatives, which after synthesis and biological evaluation, exhibited in vitro antiproliferative activity significantly higher than that of the most active compound previously synthesized in our laboratory.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► In this study we design, new possible scaffolds acting as antitumour agents. ► We synthesised and characterized new heterocycle compounds. ► We test their antitumour activity against two carcinoma cell lines.

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Physical Sciences and Engineering Chemistry Organic Chemistry
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