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首页> 外文期刊>Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents >Synthesis, characterization, preliminary SAR and molecular docking study of some novel substituted imidazo[2,1-b][1,3,4]thiadiazole derivatives as antifungal agents
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Synthesis, characterization, preliminary SAR and molecular docking study of some novel substituted imidazo[2,1-b][1,3,4]thiadiazole derivatives as antifungal agents

机译：一些新型取代咪唑的合成，表征，初步SAR和分子对接研究[2,1-B] [1,3,4]噻二唑衍生物作为抗真菌剂

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The aim of this study was to synthesize imidazo[2,1-b][1,3,4]thiadiazole derivatives, characterize them with various spectroscopic methods and investigate their antifungal activities. 2-Imino-1,3,4-thiadiazole derivatives 2a, b were synthesized by reacting nitrile compounds 1a, b with thiosemicarbazide (yields 75 and 88%). We then synthesized imidazo[2,1-b][1,3,4]thiadiazole derivatives 4-21, the target compounds, from the reactions of 2-amino-1,3,4-thiadiazole derivatives 2a, b with phenacyl bromide derivatives 3 (yields 52-69%). The structures of all synthesized compounds were characterized by infrared, H-1 nuclear magnetic resonance, C-13 nuclear magnetic resonance, elemental analysis and mass spectroscopy and X-ray diffraction analysis was also used for the compounds 7, 8, 10, and 17. Subsequently, in vitro antifungal activity tests were applied to all synthesized compounds. Inhibition zones, percentages of inhibition and LD50 doses were determined. Most of the synthesized compounds exhibited good antifungal activity against plant pathogens. Molecular docking and electronic properties calculations were carried out in order to see the potential binding conformations of the ligands and the effect of the substituents on the activities. Docking score successfully reflects the activity of the most active compound 10, which was found to have the lowest octanol/water partition coefficient and high HOMO energy value. The combination of experimental and computational work show that all the synthesized compounds have promising activities and might serve as novel drug candidates.
机译：该研究的目的是合成咪唑诺[2,1-B] [1,3,4]噻二唑衍生物，用各种光谱方法表征它们并研究其抗真菌活性。通过使腈化合物1a，b与硫代氧化物反应（产率75和88％）反应，合成2-亚氨基-1,3,4-噻二唑衍生物2a，b。然后，我们用苯酰溴二氨基-1,3,4-噻二唑衍生物2a，b的反应合成咪达托[2,1-b] [1,3,4]噻二唑衍生物4-21，靶化合物。衍生物3（产量52-69％）。通过红外线，H-1核磁共振，C-13核磁共振，元素分析和质谱和X射线衍射分析的所有合成化合物的结构也用于化合物7,8,10和17 。随后，将体外抗真菌活性试验应用于所有合成的化合物。确定抑制区，测定抑制和LD50剂量的百分比。大多数合成化合物表现出对植物病原体的良好抗真菌活性。进行分子对接和电子性质计算，以便看到配体的潜在结合构象和取代基对活性的影响。对接得分成功地反映了最活跃的化合物10的活性，该活性化合物10具有最低的辛醇/水分配系数和高同位性能量值。实验和计算工作的组合表明，所有合成的化合物都有希望的活动，可能是新的药物候选者。

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