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新型1,3,4-噻二唑化合物作为潜在的单胺氧化酶-A抑制剂——设计、合成、生物学评价及分子模拟

Novel 1,3,4-thiadiazole compounds as potential MAO-A inhibitors - design, synthesis, biological evaluation and molecular modelling.

作者信息

Sağlık Begüm Nurpelin, Kaya Çavuşoğlu Betül, Acar Çevik Ulviye, Osmaniye Derya, Levent Serkan, Özkay Yusuf, Kaplancıklı Zafer Asım

机构信息

Department of Pharmaceutical Chemistry , Faculty of Pharmacy , Anadolu University , Eskişehir , Turkey.

Doping and Narcotic Compounds Analysis Laboratory , Faculty of Pharmacy , Anadolu University , Eskişehir , Turkey.

出版信息

RSC Med Chem. 2020 Aug 18;11(9):1063-1074. doi: 10.1039/d0md00150c. eCollection 2020 Sep 1.

DOI:10.1039/d0md00150c
PMID:33479699
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7513386/
Abstract

Monoamine oxidases (MAOs) are important drug targets for the management of neurological disorders. Herein, a series of new 1,3,4-thiadiazole derivatives bearing various alkyl/arylamine moieties as MAO inhibitors were designed and synthesized. All of the compounds were more selective against MAO-A than MAO-B. The half maximal inhibitory concentration (IC) values of most of the compounds were lower than that of the common drug moclobemide (IC = 4.664 μM) and compound was proven to be the most active compound (IC = 0.060 μM). Moreover, it was seen that compound showed a similar inhibition profile to that of clorgyline (IC = 0.048 μM). The inhibition profile was found to be reversible and competitive for compound with MAO-A selectivity. Molecular modelling studies aided in the understanding of the interaction modes between compound and MAO-A. Furthermore, this compound was predicted to have a good pharmacokinetic profile and high BBB penetration. Therefore, such compounds are of interest towards developing new MAO inhibitors.

摘要

单胺氧化酶（MAOs）是治疗神经系统疾病的重要药物靶点。在此，设计并合成了一系列带有各种烷基/芳胺基团的新型1,3,4-噻二唑衍生物作为MAO抑制剂。所有化合物对MAO-A的选择性均高于MAO-B。大多数化合物的半数最大抑制浓度（IC）值低于常用药物吗氯贝胺（IC = 4.664 μM），化合物 被证明是活性最高的化合物（IC = 0.060 μM）。此外，发现化合物 与氯吉兰（IC = 0.048 μM）具有相似的抑制模式。对于具有MAO-A选择性的化合物 ，其抑制模式被发现是可逆且具有竞争性的。分子建模研究有助于理解化合物 与MAO-A之间的相互作用模式。此外，预测该化合物具有良好的药代动力学特征和高血脑屏障通透性。因此，这类化合物对于开发新型MAO抑制剂具有重要意义。