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.

引用

页数：8

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