@article{
author = "Zukić, Selma and Oljačić, Slavica and Nikolić, Katarina and Veljović, Elma and Špirtović- Halilović, Selma and Osmanović, Amar and Završnik, Davorka",
year = "2021",
abstract = "Xanthene derivatives have become a group of molecules of great importance in discovering of
new anticancer drugs. Recent studies of our group performed on xanthen-3-one and xanthen-
1,8-dione derivatives have shown their antiproliferative activity on HeLa cervical cell lines.
Obtained IC50 values together with calculated molecular descriptors were subjected to
Quantitative Structure-Activity Relationship (QSAR) study in order to identify the most relevant molecular features responsible for the observed antiproliferative activity of
compounds. Partial Least Square statistical method and the same training and test set were used
to obtained statistical parameters for internal and external validation in 2D- and 3D- QSAR
study. The obtained QSAR models have shown next results: 2D-QSAR: R2=0.741, Q2=0.792,
R2
pred=0.875 and 3D-QSAR: R2=0.83, Q2=0.951, R2
pred=0.769. Based on the performed QSAR
analysis and calculated ADMET properties, novel xanthene derivatives with enhanced
antiproliferative activity were designed.",
publisher = "Taylor & Francis",
journal = "Journal of Biomolecular Structure and Dynamics",
title = "Quantitative Structure-Activity Relationships of xanthen-3-one and xanthen-1,8-dione derivatives and design of new compounds with enhanced antiproliferative activity on HeLa cervical cancer cells",
volume = "39",
number = "11",
pages = "4026-4036",
doi = "10.1080/07391102.2020.1775125"
}
