Abstract In view of developing new bioactive compounds, a series of 6-(substituted-phenyl)-3-(5-methyl-1-phenyl-1 H -pyrazol-4-yl)-7 H -[1,2,4]triazolo[3,4- b ][1,3,4]thiadiazines and 4-[(substituted-benzylidene)amino]-5-(5-methyl-1-phenyl-1 H -pyrazol-4-yl)-2,4-dihydro-3 H -1,2,4-triazole-3-thiones were synthesized in good yields. The compounds were confirmed by elemental analyses, mass spectrometry, FT-IR, 1 H, and 13 CNMR spectroscopy. To study the binding interactions of the derivatives with the receptor, they were docked with the prostaglandin D2 synthase (PGDS). The docking pose and non-covalent interactions gave insights into their plausible inhibitory action. They showed good antibacterial activity against Staphylococcus aureus , Enterococcus faecalis , Escherichia coli , and Pseudomonas aeruginosa . Particularly, chloro, fluoro, dimethoxy, and dihydroxy substituted derivatives displayed good activity over other derivatives.

中文翻译：

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一些噻二嗪和带有吡唑部分的 1,2,4-三唑-3-硫酮的设计、合成、硅胶对接研究和抗菌活性

摘要 为了开发新的生物活性化合物，一系列 6-(取代-苯基)-3-(5-甲基-1-苯基-1 H-吡唑-4-基)-7 H-[1,2,4 ]三唑并[3,4-b][1,3,4]噻二嗪和4-[(取代-亚苄基)氨基]-5-(5-甲基-1-苯基-1H-吡唑-4-基)- 2,4-二氢-3 H -1,2,4-三唑-3-硫酮以良好的收率合成。这些化合物通过元素分析、质谱、FT-IR、 1 H 和 13 CNMR 光谱证实。为了研究衍生物与受体的结合相互作用，将它们与前列腺素 D2 合酶 (PGDS) 对接。对接姿势和非共价相互作用提供了对它们可能的抑制作用的见解。它们对金黄色葡萄球菌、粪肠球菌、大肠杆菌和铜绿假单胞菌显示出良好的抗菌活性。特别是氯、氟、二甲氧基、