Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives

Abstract

ABSTRACT Cancer remains one of the leading causes of death in humans, and new drug substances are therefore being developed. Thus, the anti-cancer activity of xanthene derivatives has become an important topic in the development of new and potent anti-cancer drug substances. Previously published novel series of xanthen-3-one and xanthen-1,8-dione derivatives have been synthesized in one of our laboratories and showed anti-proliferative activity in HeLa cancer cell lines. This series serves as a good basis to develop quantitative structure–activity relationship (QSAR), to study the relations between anti-proliferative activity and chemical structures. A QSAR model has been derived that relies only on two-dimensional molecular descriptors, providing mechanistic insight into the anti-proliferative activity of xanthene derivatives. The model is validated internally and externally and additionally with the set of inactive compounds of the original data, confirming model applicability for the design and discovery of novel xanthene derivatives. The QSAR model is available at the QsarDB repository (http://dx.doi.org/10.15152/QDB.237).