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New Pb(II), Mn(II), Hg(II), and Zn(II) complexes, derived from 4-(4-chlorophenyl)-1-(2-(phenylamino)acetyl)thiosemicarbazone, were synthesized. The compounds with general formulas, [Pb(H2L)2(OAc)2]ETOH.H2O, [Mn(H2L)(HL)]Cl, [Hg2(H2L)(OH)SO4], and [Zn(H2L)(HL)]Cl, were characterized by physicochemical and theoretical studies. X-ray diffraction studies showed a decrease in the crystalline size of compounds that were exposed to gamma irradiation (γ-irradiation). Thermal studies of the synthesized complexes showed thermal stability of the Mn(II) and Pb(II) complexes after γ-irradiation compared to those before γ–irradiation, while no changes in the Zn(II) and Hg(II) complexes were observed. The optimized geometric structures of the ligand and metal complexes are discussed regarding density functional theory calculations (DFT). The antimicrobial activities of the ligand and metal complexes against several bacterial and fungal stains were screened before and after irradiation. The Hg(II) complex has shown excellent antibacterial activity before and after γ-irradiation. In vitro cytotoxicity screening of the ligand and the Mn(II) and Zn(II) complexes before and after γ-irradiation disclosed that both the ligand and Mn(II) complex exhibited higher activity against human liver (Hep-G2) than Zn(II). Molecular docking was performed on the active site of MK-2 and showed good results.

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A new series of Pd (II), Cd (II), and Cu(I) complexes with ((Z)‐2‐(phenylamino)‐N′‐(thiophen‐2‐ylmethylene)acetohydrazide)(H2LB) has been prepared. FT‐IR, 1H‐NMR, electronic spectra, Powder X‐ray, thermal behavior, theoretical methods and DNA interaction of ligand and of Pd (II) and Cu(I) complexes before and after γ‐irradiation are studied. The 1H NMR spectrum of the ligand after γ‐irradiation shows the signals appear at the same position or slightly shift, but the intensity of the bands after γ‐irradiation is higher than before irradiated. X‐ray diffraction (XRD) studies exhibited the samples in nanorange, the crystallite size is 1.94, 4.81 nm for both unirradiated (B1 and B3) and 2.93, 4.72 nm for irradiated (A1 and A3). The thermal stability of the complexes after γ‐irradiation increase than before γ‐irradiation. The possible structures of the metal complexes have been computed using the molecular mechanic calculations UFF using quantum chemical software by Gaussian 09 W program. The calculations are performed with DFT/B3LYP/LANL2DZ to obtain the optimized molecular geometry. Some important quantum chemical descriptors of the metal complexes were calculated such as HOMO, LUMO, and energy gap. Metal complexes before and after irradiation in the absence and presence of increasing amounts of CT‐DNA exhibit that the absorption intensities decrease with increasing the concentration of DNA.

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