This study of the interaction system of binucleophilic 3-substituted 4-amino-4H-1,2,4-triazole-5-thiols and 3-phenyl-2-propynal made it possible to develop a new approach to synthesis of such isomeric classes as 7-benzylidene-[1,²,4]triazolo[3,4-b][¹,³,⁴]thiadiazine and 8-phenyl-[¹,²,4]triazolo[3,4-b][¹,³,⁴]thiadiazepine. Among the 20 compounds studied in vitro against influenza A/Puerto Rico/8/34 (H1N1) virus, half of them demonstrated selectivity index (SI) of 10 or higher and one of them (4-((3-phenylprop-2-yn-1-yl)amino)-4H-1,2,4-triazole-3-thiol) possessed the highest (SI > 300). Docking results and values showed that the preferred interactant for our ligands was M2 proton channel of the influenza A virus. Protein-ligand interactions modeling showed that the aliphatic moiety of ligands could negatively regulate target activity level.

中文翻译：

---

新型[1,2,4]三唑并[3,4-b][1,3,4]噻二嗪和[1,2,4]三唑[3,4-b][1,3,4]噻二氮衍生物：合成、抗病毒体外研究和目标验证活动

对双亲核 3-取代的 4-amino-4 H -1,2,4-triazole-5-thiols 和 3-phenyl-2-propynal的相互作用系统的研究使得开发合成此类异构体的新方法成为可能分类为 7-benzylidene-[1, ² ,4]triazolo[3,4- b ][ ¹ , ³ , ⁴ ]thiadiazine 和 8-phenyl-[ ¹ , ² ,4]triazolo[3,4- b ][ ¹ , ³ , ⁴ ] 硫氮卓类药物。在针对甲型流感/波多黎各/8/34 (H1N1) 病毒进行体外研究的 20 种化合物中，半数化合物的选择性指数 (SI) 为 10 或更高，其中一种化合物 (4-((3-phenylprop-2- yn-1-基)氨基)-4H -1,2,4-triazole-3-thiol)具有最高(SI > 300)。对接结果和数值表明，我们配体的首选相互作用物是甲型流感病毒的 M2 质子通道。蛋白质-配体相互作用模型表明，配体的脂肪族部分可以负向调节目标活性水平。