Abstract Neutral [CuL2], [NiL2], [CoL2], [MnL2] and [ZnL2] complexes were synthesized using Schiff base derived from Benzalidene-4-imino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one and tyrosine. All the compounds were characterized by elemental analysis, magnetic susceptibility, ESI-Mass spectra, Powder XRD, SEM, FTIR, UV–Vis., 1H & 13C NMR, EPR and Cyclic voltammogram techniques. The general formula of the complexes [ML2] was confirmed by analytical data and ESI-mass spectra. The polycrystalline nature of the complexes was proved by powder XRD and surface morphology studies ensure that the complexes exist in nano size grain. The octahedral geometry of synthesized complexes was examined by magnetic susceptibility measurements and electronic absorption spectra. ESR parameters of copper complex clearly indicate that the complex is axially elongated octahedral geometry. Pharmacological activities like analgesic, antipyretic, anti-inflammatory and CNS activities of Schiff base and its metal complexes were studied using albino mice which show that chelates have higher activities than free ligand. The good antioxidant activity of chelates was observed through DPPH free radical scavenging assay method. The antimicrobial activities of Schiff base and its complexes reveal that the complexes have superior antimicrobial activity than Schiff base. The DNA binding interaction study of [CuL2] by UV–Vis. spectroscopy shows the strong binding of [CuL2] complex on DNA with high binding constant value (Kb = 7.4 × 105) and the respective binding occurs through intercalation mode. The prediction of activity spectra of substance (PASS) expounds the drug-like nature of the compound. The in silico ADMET studies expose that Schiff base acquires enhanced biological potential. This was further confirmed by molecular docking studies of complex with DNA and (PDB ID: 6COX) protein.

中文翻译：

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一些过渡金属配合物的合成、结构、药理和分子对接模拟研究

摘要 使用衍生自苯扎二烯-4-亚氨基-2,3-二甲基-1-苯基-3-吡唑啉-5的席夫碱合成中性[CuL2]、[NiL2]、[CoL2]、[MnL2]和[ZnL2]配合物-一和酪氨酸。所有化合物均通过元素分析、磁化率、ESI-质谱、粉末 XRD、SEM、FTIR、UV-Vis.、1H 和 13C NMR、EPR 和循环伏安图技术进行表征。复合物 [ML2] 的通式由分析数据和 ESI 质谱证实。粉末 XRD 证明了复合物的多晶性质，表面形貌研究确保复合物存在于纳米尺寸的颗粒中。通过磁化率测量和电子吸收光谱检查合成配合物的八面体几何形状。铜配合物的 ESR 参数清楚地表明配合物是轴向拉长的八面体几何形状。使用白化小鼠研究了席夫碱及其金属配合物的镇痛、解热、抗炎和中枢神经系统活性等药理活性，表明螯合物的活性高于游离配体。通过DPPH自由基清除测定法观察到螯合物具有良好的抗氧化活性。席夫碱及其配合物的抗菌活性表明，该配合物比席夫碱具有更好的抗菌活性。紫外-可见光对[CuL2]的DNA结合相互作用研究。光谱显示 [CuL2] 复合物与具有高结合常数值 (Kb = 7.4 × 105) 的 DNA 强结合，并且通过嵌入模式发生相应的结合。物质活性谱预测（PASS）阐明了该化合物的类药物性质。计算机 ADMET 研究表明希夫碱获得了增强的生物潜力。这通过与 DNA 和（PDB ID：6COX）蛋白复合物的分子对接研究得到进一步证实。