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.

中文翻译：

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分子对接、DFT 计算、高能电离辐射的影响以及一些带有硫缩氨基脲配体的新型金属 (II) 杂配配合物的生物学评价

合成了新的 Pb(II)、Mn(II)、Hg(II) 和 Zn(II) 配合物，它们源自 4-(4-氯苯基)-1-(2-(苯基氨基)乙酰基)氨基硫脲。具有通式的化合物，[Pb(H ₂ L) ₂ (OAc) ₂ ]ETOH.H ₂ O，[Mn(H ₂ L)(HL)]Cl，[Hg ₂ (H ₂ L)(OH)SO ₄ ], 和 [Zn(H ₂L)(HL)]Cl，通过物理化学和理论研究进行了表征。X 射线衍射研究表明，暴露于 γ 辐射（γ 辐射）的化合物的晶体尺寸减小。合成配合物的热研究表明 Mn(II) 和 Pb(II) 配合物在 γ 照射后与 γ 照射前相比具有热稳定性，而 Zn(II) 和 Hg(II) 配合物未观察到变化. 关于密度泛函理论计算 (DFT) 讨论了配体和金属配合物的优化几何结构。在辐照前后筛选配体和金属配合物对几种细菌和真菌污渍的抗微生物活性。Hg(II) 复合物在 γ 辐照前后均显示出优异的抗菌活性。γ-辐照前后配体和Mn(II)和Zn(II)配合物的体外细胞毒性筛选表明，配体和Mn(II)配合物对人肝脏(Hep-G2)的活性高于Zn(二）。对MK-2的活性位点进行了分子对接，结果良好。