Virtual Screening and its Experimental Validation Reveal Novel Compounds with Promising Anticancer Activity Among 4-Thiazolidinone- Pyrazoline- and Isatin-Based Conjugates

Abstract

In silico screening of virtual 4-thiazolidinones library has been carried out with several self-developed QSAR and pharmacophore models of anticancer activity. Such approach has allowed us to choose 14 the most probable anticancer hits - conjugates of 4-thiazolidinone, pyrazoline and isatin, which in turn have been synthesized. Half of these compounds were subjected to anticancer activity evaluation and biological experiments confirmed our predictions, although in a qualitative manner. The most sensitive to tested compounds cancer cell line is Mino (the lowest IC50 reached 0.17 μM), which represents mantle cell lymphoma – a rare but very aggressive tumor. That identifies the further direction of biological studies of the novel anticancer hit compounds.