The molecular structure of (E)-2-(butan-2-ylidene)hydrazinecarbothiomide (2-butanone thiosemicarbazone) was validated by density functional theory (DFT) calculations. The characterization of the ligand was done using various spectroscopic techniques. Four transition metal complexes were prepared with the ligand and their antioxidant activity was tested. Molecular docking studies of the complexes were also performed against nicotinamide adenine dinucleotide phosphate (NADPH) and myeloperoxidase (MPO). Structure validation of the ligand was done in Gaussian 09 software. The geometry optimization was done at B3LYP/6-31G++(d,p) level. The ¹H and ¹³C NMR chemical shifts, FT-IR vibrations and UV–visible transitions were validated with the help of theoretical calculations. The frontier molecular orbital analysis, molecular electrostatic potential (MEP) and global reactivity descriptors were calculated to predict the stability of the molecule. Non-linear optical (NLO) properties were assessed and compared with urea. Natural bond orbital (NBO) analysis was done to predict the stability of the ligand resulting from hyper conjugative interactions and electron delocalization. Molecular docking studies of the complexes were performed with iGEMDOCK 2.1 and AutoDock 4.2.6.Antioxidant potential was assessed by 2,2-diphenyl-1-picrylhydrazyl (DPPH) Assay. ¹H and ¹³C correlation coefficients (R²) were 0.9964 and 0.9974 respectively. In case of FT-IR, the correlation coefficient (R²) was 0.9984. [Fe(C₅H₁₁N₃S)₂(SO₄)] possessed maximum antioxidant potential followed by [Cu(C₅H₁₁N₃S)₂(SO₄)]. Molecular docking findings suggested that the Fe complex released the minimum binding energy. Computational structure validation is an important aspect in finding a lead moiety. The theoretical spectral findings correlated well with the experimental findings in the present study. The metal complexes showed appreciable antioxidant potential as predicted by the computational and experimental findings. The ligand possessed better NLO properties than urea.

通过密度泛函理论（DFT）计算验证了（E）-2-（丁-2-亚甲基）肼碳硫代亚胺（2-丁酮硫代半碳zone）的分子结构。配体的表征使用各种光谱技术完成。用该配体制备了四种过渡金属配合物，并测试了它们的抗氧化活性。还针对烟酰胺腺嘌呤二核苷酸磷酸（NADPH）和髓过氧化物酶（MPO）进行了配合物的分子对接研究。配体的结构验证在Gaussian 09软件中完成。几何优化在B3LYP / 6-31G ++（d，p）级别完成。的¹ H和¹³借助理论计算，验证了C NMR化学位移，FT-IR振动和UV-可见跃迁。计算了前沿的分子轨道分析，分子静电势（MEP）和整体反应性描述符，以预测分子的稳定性。评估了非线性光学（NLO）特性，并将其与尿素进行了比较。进行了自然键轨道（NBO）分析，以预测由于超共轭相互作用和电子离域而产生的配体稳定性。使用iGEMDOCK 2.1和AutoDock 4.2.6进行复合物的分子对接研究。通过2,2-二苯基-1-吡啶并肼基（DPPH）分析评估抗氧化潜力。¹ H和¹³ C相关系数（R ²）分别为0.9964和0.9974。在FT-IR的情况下，相关系数（R ²）为0.9984。[Fe（C ₅ H ₁₁ N ₃ S）₂（SO ₄）]具有最大的抗氧化潜能，其次是[Cu（C ₅ H ₁₁ N ₃ S）₂（SO _4））]。分子对接的发现表明，Fe络合物释放的结合能最小。计算结构验证是找到铅部分的重要方面。在本研究中，理论光谱发现与实验发现相关性很好。根据计算和实验结果，金属配合物显示出明显的抗氧化潜力。该配体具有比尿素更好的NLO性质。