Antitumor activity of 3,4-ethylenedioxythiophene derivatives and quantitative structure-activity relationship analysis
作者： Marijana Jukić , Vesna Rastija , Teuta Opačak-Bernardi , Ivana Stolić , Luka Krstulović
DOI: 10.1016/J.MOLSTRUC.2016.11.074
关键词:
摘要: Abstract The aim of this study was to evaluate nine newly synthesized amidine derivatives 3,4- ethylenedioxythiophene (3,4-EDOT) for their cytotoxic activity against a panel human cancer cell lines and perform quantitative structure–activity relationship (QSAR) analysis the antitumor total 27 3,4-ethylenedioxythiophene derivatives. Induction apoptosis investigated on selected compounds, along with delivery options optimization activity. best obtained QSAR models include following group descriptors: BCUT, WHIM, 2D autocorrelations, 3D-MoRSE, GETAWAY descriptors, frequency fingerprint information indices. Obtained should be relieved in elucidation important physicochemical structural requirements biological Highly potent molecules have symmetrical arrangement substituents x axis, high distance between N O atoms at topological 9, as well C 10, more located distances 6 3. Based conclusion given analysis, new compound possible great proposed.
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