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

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

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
16th Ružička days “Today science – tommorow industry” Book of abstracts / Ante Jukić - Zagreb : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2016, 96-96

ISBN
987-953-7005-40-5

Skup
International Conference 16th Ružička Days “Today Science - Tomorrow Industry"

Mjesto i datum
Vukovar, Hrvatska, 21.09.2016. - 23.09.2016

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Temeljne medicinske znanosti

POVEZANOST RADA