Synthesis of new thiazolo[3,2-a]pyrimidine derivatives and in silico analysis of their bioactivity

Q4 Chemistry
I. V. Mineeva, Y. Faletrov, V. A. Starovoytova, V. Shkumatov
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引用次数: 1

Abstract

An effective method of synthesis thiazolo[3,2-a]pyrimidine derivatives was developed and the compounds with n-pentyl or β-acetoxycyclopropyl as well as fluorescent benzo[f]coumarin substituents were obtained with yields 60 % and more. Using computational (in silico) approaches we demonstrated the ability of the obtained compounds to permeate lipid bilayer as well as their affinity to some protein kinases (compounds 4 and 6 bind with a protein kinase AKT1 with PDB code 3о96; Autodock Vina-computed energy of binding (Ebind) values were -10.9 and -10.6 kcal/mol, respectively), acethylcholine esterase and some human cytochromes P450 (for P450 3A4, pdb 5vcd, Ebind -12.3 kcal/mol).
新噻唑[3,2-a]嘧啶衍生物的合成及其生物活性的硅分析
建立了一种合成噻唑[3,2-a]嘧啶衍生物的有效方法,得到了含有正戊基或β-乙酰氧基环丙基以及荧光苯并[f]香豆素取代基的化合物,收率达60%以上。使用计算机(计算机)方法,我们证明了所获得的化合物渗透脂质双分子层的能力以及它们对一些蛋白激酶的亲和力(化合物4和6与PDB代码3sat96的蛋白激酶AKT1结合;Autodock vina计算的结合能(Ebind)值分别为-10.9和-10.6 kcal/mol),乙酰胆碱酯酶和一些人类细胞色素P450 (P450 3A4, pdb 5vcd, Ebind -12.3 kcal/mol)。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
0.30
自引率
0.00%
发文量
38
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