Synthesis, Biological Evaluation, and Molecular Dynamics of Carbothioamides Derivatives as Carbonic Anhydrase II and 15-Lipoxygenase Inhibitors.
Synthesis, Biological Evaluation, and Molecular Dynamics of Carbothioamides Derivatives as Carbonic Anhydrase II and 15-Lipoxygenase Inhibitors.
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DOI：
10.3390/molecules27248723
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发表时间：
2022-12-09
期刊：
影响因子：
4.6
通讯作者：
Iqbal, Jamshed
中科院分区：
文献类型：
--
作者：
Channar, Pervaiz Ali;Alharthy, Rima. D. D.;Ejaz, Syeda Abida;Saeed, Aamer;Iqbal, Jamshed
合成了一系列肼-1-硫代甲酰胺衍生物（3a-3 j），并分析了其对牛碳酸酐酶II（b-CA II）和15-脂氧合酶（15-LOX）的抑制潜力。有趣的是，4个衍生物，3b，3d，3g和3 j，被发现是CA II的选择性抑制剂，而其他衍生物表现出CA II和15-LOX抑制。对b-CA II和15-LOX的最有效的抑制剂进行了计算机模拟研究，以找到化合物在其活性部位的可能结合模式。分子动力学模拟结果进一步证实了这些配体与两个靶点稳定结合，结合能进一步证实了3 h化合物的抑制作用。由于这些化合物可能在特定疾病中发挥作用，因此所报道的化合物对于药物化学领域的未来应用具有重要意义。
A series of hydrazine-1-carbothioamides derivatives (3a–3j) were synthesized and analyzed for inhibitory potential towards bovine carbonic anhydrase II (b-CA II) and 15-lipoxygenase (15-LOX). Interestingly, four derivatives, 3b, 3d, 3g, and 3j, were found to be selective inhibitors of CA II, while other derivatives exhibited CA II and 15-LOX inhibition. In silico studies of the most potent inhibitors of both b-CA II and 15-LOX were carried out to find the possible binding mode of compounds in their active site. Furthermore, MD simulation results confirmed that these ligands are stably bound to the two targets, while the binding energy further confirmed the inhibitory effects of the 3h compound. As these compounds may have a role in particular diseases, the reported compounds are of great relevance for future applications in the field of medicinal chemistry.
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影响因子：
7.2
作者：
Kusmartsev S
通讯作者：
Kusmartsev S
影响因子：
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作者：
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影响因子：
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DOI：
10.1016/j.csbj.2020.08.006
发表时间：
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影响因子：
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作者：
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