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首页> 外文期刊>Archiv der Pharmazie >Synthesis, characterization, biological evaluation, and molecular docking studies of some piperonyl‐based 4‐thiazolidinone derivatives
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Synthesis, characterization, biological evaluation, and molecular docking studies of some piperonyl‐based 4‐thiazolidinone derivatives

机译：一些哌洛妥基噻唑烷酮衍生物的合成，表征，生物学评价和分子对接研究

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Abstract 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 K i 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.
机译：在药理学活性化合物中，抽象的杂环化合物特别重要。在该研究中，通过光谱测定合成并表征了一些基于哌隆基的4-噻唑烷酮衍生物（2A-1）。所有分子都被测试为酶抑制因子。这些化合物是酶乙酰胆碱酯酶（ACHE），α-糖苷酶（α-糖）和人碳酸酐酶I和II同种型（HCA I和II）的有效抑制剂，K i值在8.90-66.51的范围内？ NM对于α-甘露，94.8-289.5〜NM用于HCA I，106.3-304.6Ω，106.3-304.6〜NM用于HCA II，0.55-2.36Ω·NM疼痛。理论上还研究了合成的分子。进行分子对接计算以研究靶蛋白和分子之间的相互作用。 Ca抑制剂化合物已被临床使用近60岁作为抗原瘤和利尿药物。疼痛酶的抑制导致ACH水解的堵塞。相反，抑制剂化合物或/和疼痛调节剂的设计是主要的兴趣，因为它是预防阿尔茨海默病的最受欢迎的工具之一。

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