Efficient synthesis and In Silico study of some novel pyrido[2,3‐d][1,2,4]triazolo[4,3‐a]pyrimidine derivatives,Journal of Heterocyclic Chemistry

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Efficient synthesis and In Silico study of some novel pyrido[2,3‐d][1,2,4]triazolo[4,3‐a]pyrimidine derivatives
Journal of Heterocyclic Chemistry ( IF 2.0 ) Pub Date : 2020-01-21 , DOI: 10.1002/jhet.3901
Fathy M. Abdelrazek _{1,

2} , Sobhi M. Gomha _{1,

3} , Hassan M. Abdel‐aziz ₄ , Mohamed S. Farghaly _{1,

5} , Peter Metz ₂ , Ahmed Abdel‐Shafy ₁

Affiliation

A novel series of 1,5‐dihydropyrido‐triazolo‐pyrimidine derivatives were prepared by cyclocondensation of 2‐thioxo‐pyrido[2,3‐d]pyrimidines (prepared from reaction of chalcone with 6‐aminothiouracil) with a variety of hydrazonoyl chlorides. Based on spectroscopic evidence and their chemical syntheses, the structures of the newly prepared compounds were elucidated. Designated compounds are forced for molecular docking by using MOE 2014.010 Package software; one of in silico study tools. Synthesized compounds are targeting Human Cyclin‐defendant Kinase 2 (CK2) PDB ID (1PXO.Protein data bank) due to its important role in controlling the human cell cycle and also for meiosis.

中文翻译：

某些新型吡啶并[2,3-d] [1,2,4]三唑并[4,3-a]嘧啶衍生物的高效合成和计算机模拟研究

通过2-硫代氧代吡啶并[2,3-d]嘧啶（由查尔酮与6-氨基硫氧嘧啶反应制得）与各种chloride酰氯的环缩合反应制得一系列新的1,5-二氢吡啶并三唑并嘧啶衍生物。基于光谱证据及其化学合成，阐明了新制备的化合物的结构。使用MOE 2014.010 Package软件强制指定化合物进行分子对接；一个在硅片学习工具。合成的化合物因其在控制人类细胞周期以及减数分裂中的重要作用，因此靶向人细胞周期防御素激酶2（CK2）PDB ID（1PXO。蛋白质数据库）。

更新日期：2020-01-22

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