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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Intermolecular interaction energies and molecular conformations in N-substituted 4-aryl-2-methylimidazoles with promising in vitro antifungal activity
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Intermolecular interaction energies and molecular conformations in N-substituted 4-aryl-2-methylimidazoles with promising in vitro antifungal activity

机译：N-取代的4-芳基-2-甲基咪唑的分子间相互作用能量和分子构象，具有前面的体外抗真菌活性

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摘要

A convenient one-pot synthesis of 4-aryl-2-methyl-N-phenacylimidazoles (4) through a microwave-assisted pseudo-tricomponent reaction of α-bromoacetophenones (1) with acetamidine hydrochloride (2) is reported. Ketones (4) were successfully used as substrates for the preparation of the respective N-(2- hydroxyethyl)imidazoles (5) with yields up to 87%. The synthesized compounds were characterized by NMR and high-resolution mass spectrometry analyses, and several structures were confirmed and studied by single-crystal X-ray diffraction. The analysis of the whole-of-molecule interactions shows that, despite the difference in the atom-atom contacts forming the crystals, dispersion energies make the largest contribution to the formation of the solids, giving an isotropic tendency in the topology of the energy framework diagrams for pairs of molecules. In addition, the in vitro antifungal activity of both families of compounds [ketones (4) and alcohols (5)] against Candida albicans and Cryptococcus neoformans was evaluated, where the 2,4-dichlorophenylsubstituted alcohol (5f), an isomer of the drug miconazole, showed the highest activity (IC_(50) = 7.8 mg ml~(-1) against C. neoformans).
机译：报道了通过微波辅助α-溴代乙烯烯酮（1）的微波辅助伪三分数反应的4-芳基-2-甲基-N-苯基酰胺唑（4）的方便的单壶合成。酮（4）被成功用作制备相应的N-（2-羟乙基）咪唑（5）的底物，产率高达87％。通过NMR和高分辨率质谱分析表征合成化合物，并通过单晶X射线衍射确认并研究了几种结构。全部分子相互作用的分析表明，尽管形成晶体的原子原子触点差异，但色散能为固体形成的最大贡献，在能量框架的拓扑中具有各向同性趋势成对分子的图表。此外，评估了对念珠菌肽和醇（5）的化合物[酮（4）和醇（5）]的体外抗真菌活性进行评估，其中2,4-二氯苯基二醇（5f），药物的异构体咪康唑，表现出最高的活性（IC_（50）= 7.8mg ml〜（-1）对抗C. neoformans）。

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