Anticancer heterocyclic hybrids: design, synthesis, molecular docking and evaluation of new thiazolidinone-pyrazoles

In order to obtain potential anticancer agents, hybrid compounds have been synthesized by coupling thiazolidinone and pyrazole scaffolds. Among the synthesized compounds, 2-(1,3-diphenyl-1H-pyrazol-4-yl)-3-phenyl thiazolidin-4-one (4a) was found to be the most potent based on a docking (-9.307) and binding scores (-66.46), along with good ADME parameters. In vitro anticancer activity of compound 4a shows a maximum inhibition against lung cancer (NCI-H23) cell lines with a moderate inhibition rate of 31.01%. Molecular docking studies revealed that these hybrid compounds bind well to the active site of peroxisome proliferator-activated receptors-gamma (PPAR-gamma). Doxorubicin was used as a positive control. It can be concluded that 4a having pyrazole-thiazolidinone ring systems has the potential to be developed as an anticancer agent.

Automated summary

To discover potential anticancer agents, hybrid compounds were synthesized by combining thiazolidinone and pyrazole scaffolds. Among these compounds, 2-(1,3-diphenyl-1H-pyrazol-4-yl)-3-phenyl thiazolidin-4-one (4a) showed the most potency with a docking score of -9.307 and a binding score of -66.46, as well as good ADME parameters. In vitro studies indicated that compound 4a exhibited the highest inhibition against lung cancer (NCI-H23) cell lines with a moderate inhibition rate of 31.01%. Molecular docking analysis revealed that these hybrid compounds bind well to the active site of peroxisome proliferator-activated receptors-gamma (PPAR-gamma). Doxorubicin was used as a positive control. It can be concluded that compound 4a, with a pyrazole-thiazolidinone ring system, has the potential to be developed as an anticancer agent.