JOURNAL OF MOLECULAR STRUCTURE, vol.1248, pp.131470-131481, 2022 (SCI-Expanded)
A new zinc complex with thiosemicarbazone of glyoxylic acid (1) was synthesized with zinc acetate dihydrate and thiosemicarbazone of glyoxylic acid and crystallized in water. The absolute crystal structure of the complex was defined using the single-crystal X-ray diffraction technique. It was seen in X-ray measurements that the complex crystallized in the triclinic system with the P-1 space group. The structure of 1 represents distorted octahedral geometry around the central zinc metal. Zn(II) complex with thiosemicarbazone of glyoxylic acid was an inhibitor of acetylcholinesterase (AChE), butyrylcholinesterase (BChE), human carbonic anhydrase I and II isoforms (hCA I and II) receptors and the inhibitor constant (Ki) values of the synthesized complex were 38.94 ± 8.2 μM for hCA I, 48.62 ± 11.3 μM for hCA II, 65.16 ± 11.4 μM for BChE and 82.04 ± 16.0 μM for AChE, respectively. The molecular docking method was used to show the complex-enzyme interactions. The pharmacokinetic properties of the complex were determined by ADME/Tox predictions and the results obtained showed that the complex could be a potential drug candidate.