Characterization and molecular docking studies of substituted 3-(2-benzylidenehydrazinyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazines synthesized via a one-pot, three-component reaction

被引：3
|
作者：
Jilloju, Shankara Chary [1 ,2 ]
Jilloju, Parameshwara Chary [3 ]
Jatavath, Mohanbabu [1 ]
Rao, Mesineni Anand [1 ]
机构：
[1] Osmania Univ, Dept Chem, Hyderabad 500007, Telangana, India
[2] Mahatma Gandhi Univ, Dept Chem & Pharmaceut Sci, Nalgonda 508254, Telangana, India
[3] Natl Inst Technol, Dept Chem, Warangal 506004, Telangana, India
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1237卷
关键词：
Triazole; Thiadiazine; Schiff base; Multi-component reactions; Molecular docking; MULTICOMPONENT REACTION; ANTIBACTERIAL ACTIVITY; DERIVATIVES; INHIBITORS; ANTIFUNGAL; DISCOVERY;
D O I：
10.1016/j.molstruc.2021.130403
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A series of 3-(2-benzylidenehydrazinyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazines were synthesized via a one-pot, three-component protocol. The new derivatives were purified and confirmed by their spectroscopic (FT-IR, H-1 NMR, C-13 NMR and Mass) and elemental analysis. Further, the synthesized compounds were screened for the binding interactions with p38MAPK (PDB id: 3BX5) by in-silico molecular docking studies. amongst the synthesized compounds 4f, 4 g, and 4k were interacted with good dock score at active site of p38MAP Kinase. (C) 2021 Elsevier B.V. All rights reserved.
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页数：8
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