Abstract：
Hydrazones 1-6, azo-pyrazoles 7-9 and azo-pyrimidines 10-15 are compounds that exhibit antibacterial activity. The mode of action and structures of these derivatives have been previously confirmed as antibacterial. In this investigation, biological screening and molecular docking studies were performed for derivatives 1-15, with compounds 2, 7, 8, 14 and 15 yielding the best energy scores (from -20.7986 to -10.5302 kcal/mol). Drug-likeness and in silico ADME prediction for the most potent derivatives, 2, 7, 8, 14 and 15, were predicted (from 84.46 to 96.85%). The latter compounds showed good recorded physicochemical properties and pharmacokinetics. Compound 8 demonstrated the strongest inhibition, which was similar to the positive control (eflornithine) against Trypanosoma brucei brucei (WT), with an EC50 of 25.12 and 22.52µM, respectively. Moreover, compound 14 exhibited the best activity against Leishmania mexicana promastigotes and Leishmania major promastigotes (EC50 =46.85; 40.78µM, respectively).
摘要：
Hydrazone1-6，偶氮吡唑7-9和偶氮嘧啶10-15是具有抗菌活性的化合物。这些衍生物的作用方式和结构先前已被证实为抗菌的。在这次调查中,对衍生物1-15进行了生物筛选和分子对接研究,化合物2,7,8,14和15的能量评分最好(-20.7986至-10.5302kcal/mol).最有效衍生物的药物相似性和计算机模拟ADME预测，预测了2、7、8、14和15（从84.46％到96.85％）。后一种化合物显示出良好的理化性质和药代动力学记录。化合物8表现出最强的抑制作用，与针对布氏锥虫（WT）的阳性对照（依氟鸟氨酸）相似，EC50为25.12和22.52µM，分别。此外，化合物14对墨西哥利什曼原虫和主要利什曼原虫表现出最佳活性（EC50=46.85；40.78µM，分别)。
