以配体(E)-2-((1,3-二苯基-1H-吡唑-4-基)为原料合成了Co(II)、Ni(II)、Cu(II)和Zn(II)离子的配位化合物亚甲基)缩氨基硫脲( HL 1 )/(E)-2-((1,3-二苯基-1H-吡唑-4-基)亚甲基)-4-甲硫缩氨基脲( HL 2 )/(E)-2-((1 ,3-二苯基-1H-吡唑-4-基)亚甲基)-N-(4-乙基苯基)缩氨基硫脲( HL 3 )/(E)-2-((1,3-二苯基-1H-吡唑-4-基) )亚甲基)-N-(3-氟苯基)缩氨基硫脲( HL 4 )是由1,3-二苯基-1H-吡唑-4-甲醛与缩氨基硫脲衍生物缩合而得。合成化合物的表征通过多种分析和光谱技术进行，即 FT-IR、1H NMR、13 C NMR、质谱、UV-Vis、SEM、ESR、粉末 XRD。光谱研究表明，缩氨基硫脲通过（NS）原子与符合配合物八面体几何形状的中心金属离子键合。TG-DTA 研究说明了化合物的吸热和非自发降解途径。分别通过DPPH和BSA测定进行体外抗氧化和抗炎活性，结果表明配合物13、14的IC 50值为2.08-2.01 μM，并表现出良好的自由基清除能力，配合物13 , 14 , 16具有良好的自由基清除能力。 IC 50表现出良好的炎症抑制能力值 8.88–10.85 μM。对金黄色葡萄球菌、枯草芽孢杆菌、大肠杆菌、铜绿假单胞菌、白色念珠菌、米根霉等微生物菌株进行体外抗菌活性筛选，复合物13、14、20表现出更高的抗菌活性，MIC值范围为0.0066 至 0.0067 微摩尔/毫升。总体生物活性主张复合物13和14作为治疗传染病的有效药物。另外，化合物(HL 3 ) ( 3 )和[Ni(L 3 ) 2 (H 2O) 2 ] ( 14 ) 已被用于通过染色体分配蛋白 Smc (PDB ID:5H67) 的分子对接研究来检查蛋白质和化合物之间最有利的相互作用模式。这项研究工作的主要目的是发明多功能药物，包括研究吡唑、氨基硫脲和过渡金属络合物的作用。
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Thiosemicarbazones-based Co(II), Ni(II), Cu(II) and Zn(II) complexes: synthesis, structural elucidation, biological activities and molecular docking
Coordination compounds of Co(II), Ni(II), Cu(II) and Zn(II) ions were synthesized from the ligands (E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)thiosemicarbazone(HL1)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-4-methylthiosemicarbazone(HL2)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-N-(4-ethylphenyl)thiosemicarbazone(HL3)/(E)-2-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-N-(3-fluorophenyl)thiosemicarbazone(HL4) which were derived by condensing 1,3-diphenyl-1H-pyrazole-4-carboxaldehyde with derivatives of thiosemicarbazide. The characterization of synthesized compounds was carried out by numerous analytical and spectral techniques, i.e., FT-IR, 1H NMR, 13C NMR, mass spectrometry, UV–Vis, SEM, ESR, powder XRD. Spectral studies illustrated that thiosemicarbazones are bonded through (NS) atoms with central metal ions conforming octahedral geometry of the complexes. The endothermic and non-spontaneous degradation pathways of the compounds were illustrated by TG–DTA studies. The in vitro antioxidant and anti-inflammatory activities were performed by DPPH and BSA assay, respectively, and the results suggested that the complexes 13, 14 having IC50 values 2.08–2.01 μM and exhibited good radical scavenging power and complexes 13, 14, 16 showed good inflammation inhibition power with IC50 values 8.88–10.85 μM. The in vitro antimicrobial activity was screened against S. aureus, B. subtilis, E. coli, P. aeruginosa, C. albicans, R. oryzae microbial strains, and the complexes 13, 14, 20 showed more efficiency with MIC values ranging from 0.0066 to 0.0067 μmol/mL. The overall biological activities advocate complexes 13 and 14 as compelling drugs for infectious ailments. Additionally, the recommended structure of the compounds (HL3) (3) and [Ni(L3)2(H2O)2] (14) have been used to examine the most favored mode of interaction between protein and compounds via molecular docking study with Chromosome partition protein Smc (PDB ID:5H67). The main aim of this research work is to invent multifunctional medicinal drugs that include investigating the roles of pyrazole, thiosemicarbazides and transition metal complexes.
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