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Antitumor activity of 3, 4- Ethylenedioxythiophene derivatives against carcinoma cells in vitro and quantitative structure – activity relationship analysis

The aim of this study was to evaluate nine, recently synthesized, amidine derivatives of 3, 4- ethylenedioxythiophene (3, 4-EDOT) for their cytotoxicity against the panel of human cancer cell lines and to derive a quantitative structure–activity relationship (QSAR) analysis for the antitumor activity of total 27 3, 4- ethylenedioxythiophene derivatives. Induction of apoptosis was investigated on selected compounds as well as delivery options for optimization of activity. The best obtained QSAR models following group of descriptors: BCUT, WHIM, 2D autocorrelations, 3D-MoRSE, GETAWAY descriptors ; 2D frequency fingerprint and information indices. Obtained QSAR models should be relieve in elucidation of important physico-chemical and structural requirements for this biological activity. Highly potent molecules have symmetrical arrangement of substituents along the x axis, high frequency of distance between N and O atoms at topological distance 9, as well as, between C and N atoms at topological distance 10, and more C atoms located at the topological distance 6 and 3. Based on the given conclusion of QSAR analysis, a new compound with possible great activity was proposed.

antitumor agents ; heterocycles ; computational chemistry ; QSAR ; drug research

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