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QSAR analysis of antitumor active amides and quinolones from thiophene series

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.

QSAR ; Volsurf ; antitumor activity ; quinolones

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