Zukić, S.; Maran, U. Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives. SAR QSAR Environ. Res. 2020, 31, 905-921.

Abstract

Cancer is continually 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 antiproliferative activity on HeLa cancer cell lines. This series serves good basis to develop quantitative structure-activity relationship (QSAR), to study the relations between antiproliferative activity and chemical structures. The QSAR model has been derived, that relies only on two-dimensional molecular descriptors and they provide mechanistic insight into antiproliferative activity of xanthene derivatives. Model is validated internally and externally and in addition with the set of inactive compounds of original data, confirming model applicability for the design and discovery of novel xanthene derivatives.