Synthesis, characterization, dft calculation, docking studies, antioxidant and anticancer activities of some 3-(2-alkylaminothiazol-5-oyl)pyridines

Abstract

The 3-(2-alkylaminothiazol-5-oyl)pyridines were synthesized and characterized by different physicochemical techniques such as IR, 1H NMR, MS, electronic parameters etc. Geometrical and electronic properties of 3-(2-alkylaminothiazol-5-oyl)pyridines derivatives was computed theoretically using B3LYP /6-31G (d, p) basis sets. The energy gap between HOMO and LUMO explained the charge transfer within the molecule. The optimized structures of all the derived compound shows that in-plane and out of a plane in the molecule. All the compounds exhibited good docking scores against 4mmh liver cancer. The antioxidant study also evaluated excellent IC₅₀value. It shows the best inhibitory concentration against breast cancer. Among the 3-(2-alkylaminothiazol-5-oyl)pyridines, compound 6a was highly active on the MDA-MB-231 breast cancer cell line.