An insight into the potent antioxidant activity of a dithiocarbohydrazone appended cis-dioxidomolybdenum (VI) complexes

In search of antioxidants with enriched potency, the present study focus on the design and synthesis of a dithiocarbohydrazone, H₃TCL derived from thiocarbohydrazide and 3-ethoxysalicylaldehyde and its coordination complexes with molybdenum, viz, [MoO₂(HTCL)D] ( 1 – 2 ) (where D = methanol ( 1 ), DMSO ( 2 )) and [MoO₂(HTCL)D]·DMF (where D = H₂O ( 3 )). The synthesized compounds were characterised by elemental analysis, spectroscopic techniques (FT-IR, UV–vis and ¹H-NMR), conductivity measurements and cyclic voltammetry. Moreover the solid state structures of all the three complexes were established by single crystal X-ray diffraction analysis as mononuclear neutral species in which the molybdenum centre assumes a distorted octahedral geometry. The dithiocarbohydrazone binds to the molybdenum centre through its phenolate oxygen, O(1), azomethine nitrogen, N(1) and thioenolate sulfur, S(1) in a dianionic tridentate mode. The assessment of intermolecular contacts in the crystal arrangement was quantified using Hirshfeld surface analysis. Further the antioxidant potential of the dithiocarbohydrazone, H₃TCL and its molybdenum complexes 1 – 3 were evaluated using 1,1-diphenyl-2-picrylhydrazyl(DPPH), 2,2′-azinobis-3-ethylbenzothiazoline-6-sulfonic acid (ABTS) and total antioxidant assays. The antioxidant activities were then compared with standard antioxidant, L-ascorbic acid. The antioxidant potential of the synthesized compounds were then validated by molecular docking studies. Molecular modelling study was achieved to evaluate the recognition of target compound at the binding pocket of the human antioxidant enzyme, 3MNG. The docking results showed that the complexes selectively bond to the vital amino acids present in the binding pocket of the target enzyme, 3MNG.     

新型双缩硫代对称二氨基脲类衍生物的合成和生物活性测试

探讨了硫代对称二氨基脲与10种含三唑基或苯并三唑基的取代苯乙酮的缩合反应, 制得10种新的1,5-二取代苯乙酮双缩硫代对称二氨基脲类化合物, 产物经IR, ¹H NMR, ¹³C NMR和MS及元素分析确证. 并对这些化合物的抗真菌和抗病毒活性进行了测试.     

取代苯甲醛双缩二氨基硫脲的合成与表征

合成了9个新的取代苯甲醛双缩二氨基硫脲化合物,其结构均经^1H NMR,IR和元素分析表征。     

双缩二氨基硫脲类化合物的合成与结构

合成了1，5-二（4-甲氧基苯甲醛）双缩二氨基硫脲（1），1，5-二（对二甲 基氨基苯甲醛）双缩二氨基硫脲（2），1，5-二（2-呋喃甲醛）双缩二氨基硫脲（ 3）三个化合物，并通过元素分析、红外光谱、核磁共振、质谱进行了结构表征。 首次报道了双缩二氨基硫脲类化合物的^13C NMR数据，并发现在溶液中由于构象异 构体或二聚体的存在，该类化合物的部分^13C NMR谱峰出现矮而宽、不易检测的特 征。配体1形成的晶体为单斜晶系，具有P21/c空间群，a=1.4363(3)nm，b=1.2622 (2)nm，c=1.0970(2)nm，β=101.730（10）°，V=1.9472（6）nm^3，Z=4，Dc=1. 318g/cm^3，μ=0.193mm^-1，F(000)=816，R1=0.0560，ωR2=0.1496。由于分子间 弱氢键力的作用，在晶体中以二聚体的形式存在。