An efficient one‐pot, three‐component synthesis of novel [1,2,4]triazolo [4′,3′:1,5][1,2,4]triazolo[3,4‐b][1,3,4]thiadiazine derivatives and their molecular docking studies,Journal of Heterocyclic Chemistry

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An efficient one‐pot, three‐component synthesis of novel [1,2,4]triazolo [4′,3′:1,5][1,2,4]triazolo[3,4‐b][1,3,4]thiadiazine derivatives and their molecular docking studies
Journal of Heterocyclic Chemistry ( IF 2.0 ) Pub Date : 2024-07-30 , DOI: 10.1002/jhet.4873
Parameshwara Chary Jilloju ₁ , Perugu Shyam ₂ , Seema Aravind ₃ , Rajeswar Rao Vedula ₁

Affiliation

A series of novel [1,2,4]triazolo[4′,3′:1,5][1,2,4]triazolo[3,4‐b][1,3,4]thiadiazines (4a‐p) were synthesized from the reaction of 4‐amino‐5‐hydrazinyl‐4H‐1,2,4‐triazole‐3‐thiol (1) with different bromoethanones (2a‐p) and substituted benzoic acids (3) via a one‐pot, three‐component reaction with good to excellent yields. The new fused tri‐cyclic system was achieved without using a catalyst and metal by cyclo‐condensation reaction through a one‐pot approach. The structures of newly synthesized molecules were confirmed by using IR, 1H‐NMR, 13C‐NMR, Mass spectral, and analytical data. Molecular docking studies were carried out for the newly synthesized compounds against human cancer receptors (2TKB) with good results.

中文翻译：

新型[1,2,4]三唑[4′,3′:1,5][1,2,4]三唑[3,4-b][1,3的高效一锅三组分合成,4]噻二嗪衍生物及其分子对接研究

一系列新颖的[1,2,4]三唑并[4′,3′:1,5][1,2,4]三唑并[3,4-b][1,3,4]噻二嗪(4a-p ）是由4-氨基-5-肼基-4H-1,2,4-三唑-3-硫醇（1）与不同的溴乙酮（2a-p）和取代的苯甲酸（3）通过单-反应合成的罐式三组分反应，产率良好至优异。新的稠合三环体系是在不使用催化剂和金属的情况下通过一锅法进行环缩合反应实现的。新合成的分子结构通过红外确认， 1核磁共振氢谱， 13 C-NMR、质谱和分析数据。新合成的化合物针对人类癌症受体（2TKB）进行了分子对接研究，取得了良好的结果。

更新日期：2024-07-30

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