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Synthesis, characterization, biological evaluation, and molecular docking studies of some piperonyl‐based 4‐thiazolidinone derivatives
Archiv der Pharmazie ( IF 4.3 ) Pub Date : 2019-11-28 , DOI: 10.1002/ardp.201900304
Hayriye Genc Bilgicli 1 , Parham Taslimi 2 , Busra Akyuz 1 , Burak Tuzun 3 , İlhami Gulcin 4
Affiliation  

Heterocyclic compounds are of particular importance among pharmacologically active compounds. In this study, some piperonyl‐based 4‐thiazolidinone derivatives (2a–i) were synthesized and characterized by spectroscopic assays. All molecules were tested as enzyme inhibitory factors. These compounds were effective inhibitors of the enzymes acetylcholinesterase (AChE), α‐glycosidase (α‐Gly), and the human carbonic anhydrase I and II isoforms (hCA I and II), with Ki values in the range of 8.90–66.51 nM for α‐Gly, 94.8–289.5 nM for hCA I, 106.3–304.6 nM for hCA II, and 0.55–2.36 nM for AChE. The synthesized molecules were also studied theoretically. Molecular docking calculations were performed to investigate the interaction between the target protein and molecules. CA inhibitor compounds have been clinically used for almost 60 years as antiglaucoma and diuretic drugs. The inhibition of the AChE enzyme results in the blockage of ACh hydrolysis. On the contrary, the design of inhibitor compounds or/and modulators for AChE is of major interest as it is one of the most popular tools to prevent Alzheimer's disease.

中文翻译:

一些胡椒基4-噻唑烷酮衍生物的合成、表征、生物学评价和分子对接研究

杂环化合物在药理活性化合物中特别重要。在这项研究中,合成了一些基于胡椒基的 4-噻唑烷酮衍生物 (2a-i),并通过光谱分析对其进行了表征。所有分子均作为酶抑制因子进行测试。这些化合物是乙酰胆碱酯酶 (AChE)、α-糖苷酶 (α-Gly) 和人碳酸酐酶 I 和 II 异构体(hCA I 和 II)的有效抑制剂,Ki 值范围为 8.90-66.51 nM。 α-Gly,hCA I 为 94.8–289.5 nM,hCA II 为 106.3–304.6 nM,AChE 为 0.55–2.36 nM。还对合成的分子进行了理论研究。进行分子对接计算以研究目标蛋白质和分子之间的相互作用。CA 抑制剂化合物作为抗青光眼和利尿剂在临床上已使用了近 60 年。AChE 酶的抑制导致 ACh 水解的阻断。相反,AChE 抑制剂化合物或/和调节剂的设计引起了人们的极大兴趣,因为它是预防阿尔茨海默病最流行的工具之一。
更新日期:2019-11-28
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