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Investigation of anticancer activity of heterocyclic amides and quinolones using 3D-QSAR analysis


Bertoša, Branimir; Tomić, Sanja; Aleksić, Maja; Karminski-Zamola, Grace
Investigation of anticancer activity of heterocyclic amides and quinolones using 3D-QSAR analysis // Ninth Triennial Congress of the World Association ot Theoretical and Computational Chemists / Yáñez, Manuel ; Mó, Otilia (ur.).
Santiago de Compostela, 2011. (poster, međunarodna recenzija, sažetak, znanstveni)


Naslov
Investigation of anticancer activity of heterocyclic amides and quinolones using 3D-QSAR analysis

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

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

Izvornik
Ninth Triennial Congress of the World Association ot Theoretical and Computational Chemists / Yáñez, Manuel ; Mó, Otilia - Santiago de Compostela, 2011

Skup
Ninth Triennial Congress of the World Association ot Theoretical and Computational Chemists

Mjesto i datum
Santiago de Compostela, Španjolska, 16. – 22. 07.2011

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
3D-QSAR; quinolones; anticancer activity

Sažetak
Using measurements of antitumor activity of heterocyclic amides and quinolones from benzo[b]thiophene-, thieno[3, 2-b]thiophene- and thieno[2, 3-b], thiophene series, 3D–Quantitative Structure–Activity Relationship (3D-QSAR) models were built. Volsurf based procedure, which is independent of the alignment of molecules, was used. Volusrf descriptors, which have clear physical or chemical meaning, were derived and correlated with the biological activity using Partial Least Square analysis. Beside standard approaches for building 3D-QSAR models, the approach based on a small dataset of 10 compounds selected regarding the results of Principal Component Analysis (PCA), was tested. The latter approach was shown as successful and it seems promising and helpful for planning experiments in order to speed up and simplify the search for new drug candidates. Results of PCA and 3D-QSAR analysis identified volume, sum of the hydrophobic surface areas and presence of the group that can be easily ionized in the pH range from 4 to 9 as the most important properties with positive impact on antitumor activity.[1] New compounds were proposed in which structural changes that affect these properties and should led to incensement of antitumor activity, were introduced. 3D-QSAR models predicted proposed compounds as highly active and promising antitumor compounds.

Izvorni jezik
Engleski

Znanstvena područja
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