Design, Synthesis, Biological Evaluation and Molecular Modeling Studies of New Aminopyrimidine Derivatives as Potential Anticancer Agents

Abstract

A wide range of bioactive compounds have been created using the versatile pharmacophore pyrimidine. In order to improve biological applications, we, therefore, envisioned adding these privileged moieties. In this work, we developed an efficient 2-aminopyrimidine derivatives. We further investigated the anticancer activity of all the compounds against colon cancer cell lines COLO-205 and HT-29. Out of several compounds synthesized, two compounds SD2 and SD4 have shown comparable potent anticancer activity when compared to standard Cabozantinib. The most potent cytotoxic compound against colon cancer cells in our study was found to be SD2 with an IC50 value of 9.57 [Formula: see text]M. The investigation from molecular docking showed the best binding affinity. The complex stability within an enzyme’s pocket was demonstrated by the molecular dynamic simulation running for 100 ns.