COMPUTATIONAL APPROACH IN THE DISCOVERY OF POTENTIAL THIAZOLIDINE-2, 4-DIONE DERIVATIVES AS ANTICANCER AGENTS

Abstract

In the present report, we have utilized atom-based 3D-QSAR method to analyze the structural aspects of a series of
thiazolidine-2,4-dione derivatives. In this approach the experimental dataset was divided into training (75%) and test (25%) sets and the best model was chosen for the calculation of statistical parameters such as Q2 and R2 values. This approach led us to short-list most active derivatives such as compounds 4a, 5c, 5g, 17g, 17n, 17p and 17q with the incorporation of more than one structural feature in a single molecule. Furthermore, 3DQSAR study showed that the
thiazole ring substituted with hydrogen bond acceptor is important for activity. Phenyl ring substituted with other
heterocyclic rings with electron withdrawing groups may increase the anticancer activity. The validation of experimental
results given the idea about further development of pharmacophore based potent anticancer compounds.