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Synthesis, biological evaluation, and molecular docking studies of novel pyrazole, pyrazoline‐clubbed pyridine as potential antimicrobial agents
Journal of Heterocyclic Chemistry ( IF 2.4 ) Pub Date : 2020-12-13 , DOI: 10.1002/jhet.4208
Nisheeth C. Desai 1 , Darshita V. Vaja 1 , Jahnvi D. Monapara 1 , Vijjulatha Manga 2 , Tamalapakula Vani 2
Affiliation  

We have prepared 15 hybrid pyrazole, pyrazoline‐clubbed pyridine–containing compounds (5a‐o) and tested for their antibacterial and antifungal activities for the development of potential antimicrobial agents. The structures of this novel series were characterized by various spectral techniques like IR, 1H NMR, 13C NMR, LC–MS, and elemental analysis. The synthesized compounds 5d, 5e, 5i, 5k, 5m, and 5o exhibited significant antimicrobial activity in the comparison of standard drugs. Molecular docking studies that have been carried out to emphasize the binding orientations of these molecules were in good compliance with crystal structure interactions. The predicted drug‐likeness (ADME) properties were found to be in the acceptable range.

中文翻译:

新型吡唑,吡唑啉棒状吡啶作为潜在抗菌剂的合成,生物学评估和分子对接研究

我们已经制备了15种杂唑,吡唑啉棍状的含吡啶化合物(5a-o),并测试了它们的抗菌和抗真菌活性,以开发潜在的抗菌剂。这个新系列的结构通过各种光谱技术进行了表征,例如IR,1 H NMR,13 C NMR,LC-MS和元素分析。合成的化合物5d,5e,5i,5k,5m5o在标准药物的比较中显示出显着的抗菌活性。已经进行的强调这些分子的结合方向的分子对接研究与晶体结构相互作用很好地相符。发现预测的类药物(ADME)特性在可接受的范围内。
更新日期:2020-12-13
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