Synthesis, molecular docking, and biological testing of new selective inhibitors of glycogen synthase kinase 3β
Synthesis, molecular docking, and biological testing of new selective inhibitors of glycogen synthase kinase 3β
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DOI：
10.1007/s11094-009-0264-5
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发表时间：
2009-06
影响因子：
0.9
通讯作者：
E. A. Ryzhova;A. Koryakova;E. A. Bulanova;O. V. Mikitas;R. Karapetyan;Ya. V. Lavrovskii;A. Ivashchenko
中科院分区：
文献类型：
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作者：
E. A. Ryzhova;A. Koryakova;E. A. Bulanova;O. V. Mikitas;R. Karapetyan;Ya. V. Lavrovskii;A. Ivashchenko
报道了一系列新的杂芳基取代恶二唑-5-甲酰胺类糖原合成酶激酶3β（GSK-3β）抑制剂的合成、分子对接和生物活性测试。合成包括几个阶段，是基于先进的液相组合方法。分子对接用于合理选择合成的化合物用于随后的生物测试。结果表明，所合成化合物的抑菌活性与苯环上取代基的性质和末端杂环片段的性质密切相关。活性最高的化合物抑制GSK-3β的IC 50在微摩尔范围内，可以被认为是潜在的候选药物。
The synthesis, molecular docking, and biological testing of a series of new heteroaryl-substituted oxadiazole-5-carboxamide inhibitors of glycogen synthase kinase 3β (GSK-3β) are described. The synthesis includes several stages and is based on the advanced liquid-phase combinatorial approach. Molecular docking was used for the rational selection of synthesized compounds for the subsequent biological testing. It is established that the inhibitory activity of the synthesized compounds strongly depends on the character of substituents in the phenyl ring and the nature of terminal heterocyclic fragments. The most active compounds inhibit GSK-3β at IC50in the micromolar range and can be considered as potential drug candidates.