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Investigation of anticancer activity of heterocyclic amides and quinolones using 3D-QSAR analysis (CROSBI ID 575170)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

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. str. PII 016-x

Podaci o odgovornosti

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

engleski

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

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.

3D-QSAR; quinolones; anticancer activity

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Podaci o prilogu

PII 016-x.

2011.

objavljeno

Podaci o matičnoj publikaciji

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

Yáñez, Manuel ; Mó, Otilia

Santiago de Compostela:

Podaci o skupu

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

poster

16.07.2011-22.07.2011

Santiago de Compostela, Španjolska

Povezanost rada

Kemija