Naslov
QSAR analysis of heterocyclic amides and quinolones with potential antitumor activity

Autori
Bertoša, Branimir ; Aleksić, Maja ; Karminski-Zamola, Grace ; Tomić, Sanja

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

Izvornik
Math/Chem/Comp 2010, Program & book of abstracts / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko - Zagreb : Institut Ruđer Bošković, 2010, 7-7

ISBN
978-953-6954-57-5

Skup
Math/Chem/Comp 2010

Mjesto i datum
Dubrovnik, Hrvatska, 07.06.2010. - 12.06.2010

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Domaća recenzija

Ključne riječi
QSAR ; VolSurf ; Antitumor activity

Sažetak
QSAR models for predicting antitumor activity of heterocyclic amides and quinolones against MiaPaCa-2 (pancreatic carcinoma) and MCF-7 (breast carcinoma) cells were built. Complete dataset consisted of 59 compounds and several QSAR models with different predictive ability were derived using Volsurf software. Beside standard approaches for building QSAR models, the approach based on a small dataset of 10 compounds selected regarding the results of principal component analysis was tested. The latter approach was shown as successful and can be can be useful for planning future experiments in order to speed up and simplify the search for new drug candidates. Based on the derived QSAR models, the most important properties for compound’s antitumor activity against MiaPaCa-2 and MCF-7 cells were identified. New compounds, with potentially higher biological activity against MiaPaCa-2 and MCF-7 cells, were proposed. Their activities were predicted using the derived QSAR models and the proposed compounds were shown as promising antitumor candidates.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Biologija

POVEZANOST RADA