Synthesis, Characterization, DFT Study, Molecular Modelling and Biological Evaluation of Novel 5-Aryl-3-(pyridine-3-yl)isoxazole Hybrids as Potent Anticancer Agents with Inhibitory Effect on Skin Cancer

A novel series of pyridinyl isoxazole derivatives was synthesized and characterized by IR, 1H and 13C NMR and high-resolution mass spectrometry. Geometrical and electronic properties of pyridinyl isoxazole derivative was investigated by using B3LYP/6-31G (d,p) basis sets. The HOMO and LUMO analysis was used to determine the charge transfer within the molecule. The pyridinyl isoxazole derivatives exhibited good docking scores against liver cancer 4MMH. The results revealed clearly compound 2b exhibited better radical scavenging ability. Among the synthesized pyridinyl isoxazole derivatives, compound 2b was highly active on the SKMEL cell line (human skin cancer).