Synthesis, biological activity and theoretical study of some isatin, and their metal complexes

Fatma Kandemirli, Saima Rashee

Abstract

Isatin thiosemicarbazone and its metal complexes have been prepared and structurally characterized by elemental analyses and FT-IR, electronic and 1H-NMR, 13C-NMR spectra. The theoretical wavenumbers, IR intensities, 1HNMR, 13C-NMR spectroscopy, UV absorption spectra and and molecular parameters were calculated by the B3LYP method. Frontier molecular orbital energies, bond length and charges on the atoms of I4NPTH2 and I2-4CPTH2 were studied by the B3LYP method using 6-31G (d,p), 6-311G (d,p), 6-311++G (d,p), 6-311++G (2d,2p)basis sets in gas and DMSO phases. Results showed that compounds 8, 10 and 5 are potent inhibitors of in vitro protein glycation with IC50 value of 111.30 ± 1.96, 113.00 ± 0.9 and 161.51 ± 0.47 μM, respectively While compounds 1- 4 were found to be inactive.