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).
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