一种新型的取代咪唑并[2,1–b] [1,3,4]噻二唑衍生物的合成，表征，体外生物活性和潜在的抑制剂设计研究,ChemistrySelect

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一种新型的取代咪唑并[2,1–b] [1,3,4]噻二唑衍生物的合成，表征，体外生物活性和潜在的抑制剂设计研究
ChemistrySelect ( IF 1.9 ) Pub Date : 2019-12-20 , DOI: 10.1002/slct.201903886
Mustafa Er ₁ , Farid Ahmadov ₁ , Tuncay Karakurt ₂ , Şahin Direkel ₃ , Hakan Tahtaci ₁

Affiliation

在这项研究中，设计并合成了咪唑并[2,1– b ] [1,3,4]噻二唑衍生物。所有合成的化合物均具有¹ H和¹³ C核磁共振（¹ H NMR和¹³ C NMR），傅立叶变换红外光谱（FT-IR），元素分析，质谱和X射线衍射等特征。在研究中，测试了合成的化合物对两种利什曼原虫的抗菌活性和对九种细菌的抗菌活性。观察到2-（4-氟苄硫基）-6-（4-氟苯基）咪唑[2,1- b ] [1,3,4]噻二唑（5）具有最高的抗菌活性（MIC：625μg/ mL）。另外，4-（2-（4-氟苄硫基）咪唑并[2,1- b ] [1,3,4]噻二唑-6-基）苄腈（10），2-（4-氟苄硫基）-6-（4 -苯基苯基）咪唑[2,1- b ] [1,3,4]噻二唑（11）和4-（2-（4-甲氧基苄基）咪唑[2,1- b ] [1,3,4]噻二唑-6-基）苄腈（25被发现在不同的研究浓度下是有效的。使用Lamarckian遗传算法的PyRx软件用于在分子对接模拟中查找所有化合物的亲和力值。然后使用PROTOX（用于预测小分子口服毒性的网络服务器）和FAF-Drugs（自由吸附分布，代谢，排泄（ADME）毒物过滤工具）研究配体的药代动力学性质和毒性。研究表明，该配体对于3JUS受体的抑制具有可接受的毒性和ADME性质。

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A Novel Class Substituted Imidazo[2,1‐b][1,3,4]thiadiazole Derivatives: Synthesis, Characterization, In Vitro Biological Activity, and Potential Inhibitors Design Studies

In this study, imidazo[2,1‐b][1,3,4]thiadiazole derivatives were designed and synthesized. All of the synthesized compounds were characterized by ¹H and ¹³C nuclear magnetic resonance (¹H NMR and ¹³C NMR), fourier‐transform infrared spectroscopy (FT‐IR), elemental analysis, mass spectrometry, and X‐ray diffraction. The synthesized compounds were tested for antileishmanial activity against two Leishmania species and antibacterial activity against nine bacterial species in the study. It was observed that 2‐(4‐Fluorobenzylthio)‐6‐(4‐fluorophenyl)imidazo[2,1‐b][1,3,4]thiadiazole (5) had the highest antileishmanial activity (MIC: 625 μg/mL). Also, 4‐(2‐(4‐fluorobenzylthio)imidazo[2,1‐b][1,3,4]thiadiazol‐6‐yl)benzonitrile (10), 2‐(4‐fluorobenzylthio)‐6‐(4‐phenylphenyl)imidazo[2,1‐b][1,3,4]thiadiazole (11), and 4‐(2‐(4‐methoxybenzyl)imidazo[2,1‐b][1,3,4]thiadiazol‐6‐yl)benzonitrile (25) were found to be effective at different studied concentrations. PyRx software, which uses a Lamarckian genetics algorithm, was utilized to find the affinity values of all compounds in molecular docking simulations. Pharmacokinetic properties and toxicities of the ligands were then researched using PROTOX (a webserver for the prediction of oral toxicities of small molecules) and FAF‐Drugs (free adsorption distribution, metabolism, excretion (ADME) tox filtering tool). The study showed that the ligands had acceptable toxicity and ADME properties for the inhibition of the 3JUS receptor.

更新日期：2019-12-20

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