Synthesis, Spectral Characterization, DFT and Docking Studies of 5-(4-chlorophenyl)-3-(coumarin-3-yl)-1H-Pyrazole and 5-(4-chlorophenyl)-3-(coumarin-3-yl)Isoxazole

Five membered hetrocyclic moieties have been proved to possess strong biological activities. The compounds 5-(4-chlorophenyl)-3-(coumarin-3-yl)-1H-pyrazole and 5-(4-chlorophenyl)-3-(coumarin-3-yl)isoxazole were synthesized and characterized by IR, 1 H and 13 C NMR, and high-resolution mass spectrometry. The structural optimization and the interpretation of theoretical vibrational spectra is made by the Gaussian09 software and the B3LYP/6-31G density functional theory (DFT) approach. Bond lengths, bond angles have all been studied. The Mulliken population analysis on atomic charges is performed. The thermodynamic stability in the ground state and reactivity of the compounds in the excited state are explained by the HOMO–LUMO energy gap. The molecular docking study is carried out using PyRx. The anti-oxidant activities of the derivatives were determined by DPPH scavenging assay. The synthesized compound showed remarkable antioxidant activity. The newly synthesized compounds were tested for their anticancer activity against HeLa cell line in vitro by MTT assay method.