Design and Synthesis of Oxazole-Linked Pyrazole Chalcone Derivatives: In-Vitro Anticancer Evaluation and In-Silico Molecular Docking Studies

A new series of oxazole linked pyrazole chalcone derivatives (9 a-j) has been developed, prepared and tested for in vitro anticancer activity against SiHa, A549, MCF-7, and Colo-205 cancer cell lines with etoposide employed as a positive control. The IC50 values of the synthesized compounds vary from 0.01 +/- 0.0081 mu M to 11.6 +/- 6.10 mu M, while the IC50 values of the positive control range from 0.14 +/- 0.017 mu M to 3.11 +/- 0.11 mu M, respectively. Six compounds such as 9 a, 9 b, 9 c, 9 d, 9 i, and 9 j have showed more potent activity than the others. Based on the docking simulations conducted on Human Topoisomerase II, it is evident that compounds 9 a, 9 b, 9 c, and 9 d exhibited superior binding affinity and interaction profiles compared to other compounds analyzed in this in silico study. The compound 9 d with 4-pyridyl ring displayed remarkable activity against SiHa, A549, MCF-7, and Colo-205 cell lines with IC50 values of 0.14 +/- 0.046 mu M; 0.01 +/- 0.0081 mu M; 0.07 +/- 0.0055 mu M and 0.04 +/- 0.0071 mu M respectively.image