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QSAR analysis of antitumor active amides and quinolones from thiophene series


Bertoša, Branimir; Aleksić, Maja; Karminski-Zamola, Grace; Tomić, Sanja
QSAR analysis of antitumor active amides and quinolones from thiophene series // International journal of pharmaceutics, 394 (2010), 1-2; 106-114 doi:10.1016/j.ijpharm.2010.05.014 (međunarodna recenzija, članak, znanstveni)


Naslov
QSAR analysis of antitumor active amides and quinolones from thiophene series

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

Izvornik
International journal of pharmaceutics (0378-5173) 394 (2010), 1-2; 106-114

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

Ključne riječi
QSAR ; Volsurf ; antitumor activity ; quinolones

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



POVEZANOST RADA


Projekt / tema
098-1191344-2860 - Proučavanje biomakromolekula računalnim metodama i razvoj novih algoritama (Sanja Tomić, )
125-0982464-1356 - Novi heterocikli kao antitumorski i antivirusni ("pametni") lijekovi (Marijana Hranjec, )

Ustanove
Institut "Ruđer Bošković", Zagreb,
Fakultet kemijskog inženjerstva i tehnologije, Zagreb

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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