Synthesis, Anticancer Evaluation, and In Silico Docking Studies of 1-[(1-Phenyl-1H-1,2,3-triazol-5-yl)methyl]-4-(pyridin-2-yl)piperazine Hybrids as Potential MCF Antagonists

Novel 1-[(1-phenyl-1H-1,2,3-triazol-5-yl)methyl]-4-(pyridin-2-yl)piperazine hybrids (7a–7h) were synthesized from 1-(2-pyridyl)piperazine and aromatic azides by click chemistry reaction in presence of Cu(II) and aqueous sodium ascorbate as catalyst. The 1H and 13C NMR and mass spectral techniques were used to characterize the newly obtained hybrids. The analogues were also screened for in vitro anticancer activity, and the results were correlated with molecular docking studies. Compounds having nitro group on the phenyltriazole moiety were found to be the most active against the tested cancer cell. The docking studies of these hybrids revealed that compound 7a has greater affinity for the target receptor 4XO6 (MCF-7) and 5EQG (HepG2) proteins. These results emphasize the potential of 1-[(1-phenyl-1H-1,2,3-triazol-5-yl)methyl]-4-(pyridin-2-yl)­piperazine hybrids, making them strong contenders for further studies with the goal of developing more potent biological agents.