Dienamine 2 was synthesized by reacting 5-aminopyrazole 1 with two moles of (DMF DMA). Enamine 2 underwent subsequent reactions with various reagents in different reaction media, leading to the formation of distinct compounds. In an acidic environment, enamine 2 reacted with acetyl acetone, benzoyl acetone, dimedone, and ethyl acetoacetate, resulting in the synthesis of compounds 9a, 9b, 13, and 17, respectively. Conversely, in a basic medium, dienamine 2 combined with malononitrile, ethyl cyanoacetate, and malononitrile dimer, yielding compounds 21a, 21b, and 25. Moreover, by reacting with ammonium acetate in acetic acid, dienamine 2 produced compounds 28. The synthesized compounds underwent in vitro testing against various bacterial and fungal strains, revealing significant antibacterial activity against hazardous bacterial strains. To identify potential bacterial targets, an in-silico study was initiated. Molecular docking investigations indicated that compound 25 exhibited the highest binding affinity toward dihydrofolate reductase and penicillin-binding proteins. Furthermore, compound 25 demonstrated robust physiochemical properties, bioavailability, and drug-like characteristics. These results collectively suggest the potential of compound 25 as a promising antibacterial agent with favorable drug properties.

中文翻译：

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新型吡唑并[1,5-a]嘧啶及其稠合衍生物的设计、合成、抗菌评估、分子对接研究以及 ADME 特性的计算机预测


二烯胺 2 通过 5-氨基吡唑 1 与两摩尔 (DMF DMA) 反应合成。烯胺 2 在不同的反应介质中与各种试剂发生后续反应，导致形成不同的化合物。在酸性环境下，烯胺2与乙酰丙酮、苯甲酰丙酮、双甲酮和乙酰乙酸乙酯反应，分别合成化合物9a、9b、13和17。相反，在碱性介质中，二烯胺 2 与丙二腈、氰基乙酸乙酯和丙二腈二聚体结合，生成化合物 21a、21b 和 25。此外，通过在乙酸中与乙酸铵反应，二烯胺 2 生成化合物 28。合成的化合物经过针对各种细菌和真菌菌株的体外测试，显示出对有害细菌菌株的显着抗菌活性。为了确定潜在的细菌目标，启动了一项计算机研究。分子对接研究表明，化合物 25 对二氢叶酸还原酶和青霉素结合蛋白表现出最高的结合亲和力。此外，化合物 25 表现出强大的理化特性、生物利用度和类药物特性。这些结果共同表明化合物 25 作为具有良好药物特性的有前途的抗菌剂的潜力。