Antimicrobial, computational, and molecular docking studies of Zn (II) and Pd (II) complexes derived from piperidine dithiocarbamate

Mixed ligand complexes of Zn (II) and Pd (II) have been prepared from piperidine dithiocarbamate (PipDT) and amine ligand {2,2 '-bipyridine (Bipy), 1,10-phenanthroline (Phen), and 3-aminopyridine (3Apy)} to afford complexes of the type [M(kappa(1)-PipDT)(kappa(2)-Bipy)] {M-II(sic)Zn, Pd} (1,4), [M(kappa(1)-PipDT)(kappa(2)-Phen)] (2,5), and [M(kappa(1)-PipDT)(kappa(1)-3Apy)(2)] (3,6). The reaction of equivalent molar of sodium benzisothiazolinate (Nabit) or sodium saccharinate (Nasac) with cis-[PdCl2(PPh3)(2)], followed by addition, sodium piperidine dithiocarbamate (NaPipDT) afforded complexes of the type trans-[Pd(kappa(1)-PipDT)(kappa(1)-N-bit)(PPh3)(2)] (7) and trans-[Pd(kappa(1)-PipDT)(kappa(1)-N-sac)(PPh3)(2)] (8). The obtained complexes were characterized by elemental analysis and spectroscopic techniques. The PipDT(-) was bonded as monodentate fashion via sulfur atom, whereas the diamine ligands were coordinated as bidentate chelating, while the 3Apy ligand bonded as monodentate mode through the nitrogen of heterocyclic ring. In complexes (7) and (8), the bit(-) and sac(-) ligand coordinated as monodentate through the nitrogen atom of heterocyclic ring. The antimicrobial activity of the complexes was tested. All the complexes showed moderate to good activity compared with standard antimicrobial. Moreover, the calculations of the density functional theory (DFT) were performed to estimate the thermal parameters, dipole moment, polarizability, and molecular electrostatic potential of the present complexes; in addition, Mulliken atomic charges of the complexes, total electron density (TED), electrostatic surface potential (ESP), lethal concentration (LC50), and docking studies as well as the descriptors of chemical reactivity were studied.

Automated summary

Mixed ligand complexes of Zn (II) and Pd (II) were prepared with different amine ligands, such as Bipy, Phen, and 3Apy. Characterization of the obtained complexes and testing of their antimicrobial activity were conducted. Additionally, density functional theory calculations were performed to evaluate the physical and chemical parameters of the complexes.