Design, Ssynthesis and Ddocking study of 1,2,3-triazole incorporated benzoxazole-oxazole derivatives and evaluation...

The study reports the design and synthesis of a new library of triazole in-corporated benzoxazole oxazole compounds (11a-j) and their in vitro cytotoxic activity evaluation. The structural reliability of the synthesized compounds was confirmed by ¹H NMR, ¹³C NMR, and mass spectral data. We have selected ER-α and CDK2 proteins for molecular docking study of the active compounds to examine their binding interactions. We have also screened the preliminary cytotoxic activity of compounds 11a-j against four human cancer cell lines: MCF-7, A549, Colo-205, and A2780 by the MTT assay with etoposide, a well-known chemotherapy drug, as a control. All the molecules have shown strong binding interactions with A binding affinity of -8.9 to -9.4 kcal/mol with the proteins ER-α and CDK2 using CB-Dock2 online server. In our findings all the compounds demonstrated selective activity whereas four of the synthesized compounds, namely 11a, 11b, 11c, and 11d, have exhibited greater cytotoxic activity against the cancer cells with IC50 ranging from 0.18 to 3.67 μM. Drug likeliness and ADME studies infer that the compounds can be frameworks for the development of anticancer medication.