Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines

RYBKA, MARTHINA; MERCADER, ANDREW G.; CASTRO, EDUARDO A.

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2014 vol. 132 p. 18 - 29

0169-7439

Chalcones and their derivatives exhibit a wide range of important pharmacological activities; among the most relevant ones is their anticancer activity. For this reason we performed a predictive Quantitative Structure?Activity Relationships (QSAR) analysis of the anticancer activity against HT-29 human colon adenocarcinoma cell lines by chalcones. The best linear model constructed from 136 molecular structures incorporated seven molecular descriptors, selected from more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors, showed good predictive ability. The model analysis showed that the descriptors with highest importance on the activity are the number of 10-member rings and a BCUT descriptor weighted by the van der Waals volume.