Electro‐synthesis approach for some metal ion complexes derived from thiosemicarbazide; characterization, conformational, inhibitory simulation and Hirshfeld surface properties

Abstract

Series of Co (II), Cu (II), Zn (II) and Sn (II) complexes derived from thiosemicarbazide ligand (HTSC), was synthesized by environmentally favorable method (electrochemical). All isolated complexes, were deliberately characterized by available analytical and spectral tools. The proposed molar ratio was 1:2 (M:L) as the only isolated one, beside the significant contribution for solvent molecules. The octahedral configuration was proposed for all complexes. Conformational analysis was implemented using advanced program to determine the best structural forms for complexes. Moreover, essential parameters were calculated to export important features for studied complexes. Meanwhile, Hirshfeld crystal surface properties, were interested to illustrate strength of packing interaction forces. Furthermore, distinction of site types inside the molecule and their H‐donor or H‐acceptor ability. Antimicrobial study was conducted against different microorganisms, to assert on the importance of new complexes in therapeutic field. Furthermore and to strengthen the study, the inhibition simulation was performed with respect to all complexes against selected pathogen proteins. Essential interaction data, were exported for each docking process, to classify inhibition efficiency. Co (II) and Cu (II) complexes were the complexes that played well in therapeutic simulation treatments against Bacillus subtilis (1bn8) and Candida albicans kinase (4c0t) proteins.