Naslov
Antitumor activity of 3, 4- Ethylenedioxythiophene derivatives and quantitative structure-activity relationship analysis

Autori
Jukić, Marijana ; Rastija, Vesna ; Opačak- Bernardi, Teuta ; Stolić, Ivana ; Krstulović, Luka ; Bajić, Miroslav ; Glavaš-Obrovac, Ljubica

Izvornik
Journal of molecular structure (0022-2860) 1133 (2017); 66-73

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
antitumor agents ; heterocycles ; computational chemistry ; QSAR ; drug research ; cell culturing

Sažetak
The aim of this study was to evaluate nine newly synthesized amidine derivatives of 3, 4- ethylenedioxythiophene (3, 4-EDOT) for their cytotoxic activity against a panel of human cancer cell lines and to perform a quantitative structure–activity relationship (QSAR) analysis for the antitumor activity of a total of 27 3, 4-ethylenedioxythiophene derivatives. Induction of apoptosis was investigated on the selected compounds, along with delivery options for the optimization of activity. The best obtained QSAR models include the following group of descriptors: BCUT, WHIM, 2D autocorrelations, 3D-MoRSE, GETAWAY descriptors, 2D frequency fingerprint and information indices. Obtained QSAR models should be relieved in elucidation of important physicochemical and structural requirements for this biological activity. Highly potent molecules have a 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 topological distances 6 and 3. Based on the conclusion given in the QSAR analysis, a new compound with possible great activity was proposed.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija

POVEZANOST RADA