The antioxidant and the DPPH free radical scavenging activity of 4-phenyl-3H-1,2-dithiole-3-thione (DT1), 5-(4-fluorophenyl)−3H-1,2-dithiole-3-thione (DT2), 5-(4-phenyl-3-thioxo-3H-1,2dithiol-5-yl)-benzo[d]oxazole-2(3H)thione (DT3) and 4-methyl-5-((phenylamino)methyl)−3H-1,2-dithiole-3-thione (DT4) was investigated using cyclic voltammetry (CV) and electronic spectroscopy (ES) assays. The diminution in anodic peak current density of an acetonitrile solution of DPPH in the absence and presence of gradually increasing amounts of 1,2-dithiole-3-thione derivatives (DT) was successfully exploited for measuring the antioxidant activity and the DPPH free radical scavenging activity. The EC₅₀ values obtained from the CV and ES experiments suggested that all compounds had potential DPPH radical scavenging ability with the derivative DT3 possessing the highest potency of 21.5 ± 1.30 from CV and 20.6 ± 1.05 from ES. A molecular docking simulation indicated that all DT derivatives interacted with amino acid residues of glutathione reductase via hydrogen bonding and hydrophobic interactions. Based on the inhibitory concentration and docking score values, compound DT4 was the second inactive compound against the glutathione reductase enzyme having values equal to 41.4 µM and a docking score of −25.6 kJ/mol respectively. Toxicity perdition studies revealed that compounds DT1 and DT2 were non-toxic.

4-苯基-3H-1,2-二硫醇-3-硫酮 (DT1)、5-(4-氟苯基)−3H-1,2-二硫醇-3-硫酮 (DT2) 的抗氧化剂和 DPPH 自由基清除活性)、5-(4-苯基-3-硫代-3H-1,2二硫醇-5-基)-苯并[d]恶唑-2(3H)硫酮 (DT3) 和 4-甲基-5-((苯氨基)甲基使用循环伏安法 (CV) 和电子光谱 (ES) 测定法研究 )−3H-1,2-二硫醇-3-硫酮 (DT4)。在逐渐增加量的 1,2-二硫醇-3-硫酮衍生物 (DT) 存在和不存在的情况下，DPPH 乙腈溶液阳极峰值电流密度的减小已成功用于测量抗氧化活性和 DPPH 自由基清除能力活动。欧共体₅₀从CV和ES实验获得的值表明，所有化合物都具有潜在的DPPH自由基清除能力，其中衍生物DT3具有最高的效力，CV为21.5±1.30，ES为20.6±1.05。分子对接模拟表明，所有DT衍生物均通过氢键和疏水相互作用与谷胱甘肽还原酶的氨基酸残基相互作用。基于抑制浓度和对接得分值，化合物DT4是针对谷胱甘肽还原酶的第二个无活性化合物，其值分别等于41.4μM和对接得分为-25.6kJ/mol。毒性研究表明化合物DT1和DT2无毒。