QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents

L. M. A. MULLEN; P. R. DUCHOWICZ; E. A. CASTRO

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

ELSEVIER SCIENCE BV

Año: 2011 vol. 107 p. 269 - 275

0169-7439

We establish predictive Quantitative Structure–Activity Relationships for exploring the relationship between the structures of a new emerging family of small triphenylmethyl-containing molecules and their cell antiproliferative activities against the human melanoma cell lines SK-MEL-5 and UACC-62 in cell culture. In this way, we provide descriptive models of the increasing number of reported structure–activity studies, in order to assist the further optimization and development of anticancer agents posing the triphenylmethyl pharmacophore. We appropriately represent the molecular structures by means of descriptors derived from Dragon, Recon, and CORAL programs, while the predictive power of the QSAR are checked through the Cross Validation technique and also by leaving some compounds as part of an external test set.