Crystal Design, Antitumor Activity and Molecular Docking of Novel Palladium(II) and Gold(III) Complexes with a Thiosemicarbazone Ligand

The current research describes the synthesis and characterization of 2-acetylpyridine N(4)-cyclohexyl-thiosemicarbazone ligand (HL) their two metal complexes, [Au(L)Cl][AuCl2] (1) [Pd(L)Cl]·DMF (2). molecular structures compounds were determined by physicochemical spectroscopic methods. Single crystal X-ray diffraction was employed in structural elucidation new complexes. complexes showed a square planar geometry to center Au(III) Pd(II), coordinated with thiosemicarbazone molecule NNS-donor system chloride ion. Complex also shows [AuCl2]− counter-ion asymmetric unit, complex (2) has one DMF solvent molecule. These molecules play key role formation supramolecular due different interactions. Noncovalent interactions investigated through 3D Hirshfeld surface dnorm function 2D fingerprint plots. biological activity evaluated vitro against human glioma U251 cells. cytotoxicity results revealed great antitumor compared free ligand. Molecular docking simulations used predict properties selected proteins DNA synthesized compounds.