Department of Biology, College of Science, Jouf University, Sakaka, Saudi Arabia.
Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Beni-Suef University, Beni-Suef, Egypt.
Pak J Pharm Sci. 2024 Jan;37(1(Special)):173-184.
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 EC of 25.12 and 22.52µM, respectively. Moreover, compound 14 exhibited the best activity against Leishmania mexicana promastigotes and Leishmania major promastigotes (EC =46.85; 40.78µM, respectively).
腙类化合物 1-6、偶氮吡唑类化合物 7-9 和偶氮嘧啶类化合物 10-15 是具有抗菌活性的化合物。这些衍生物的作用模式和结构以前已被证实具有抗菌作用。在这项研究中，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 的能量得分（从-20.7986 到-10.5302 kcal/mol）最好。对最有效的衍生物 2、7、8、14 和 15 进行了药物相似性和计算机 ADME 预测（从 84.46 到 96.85%）。这些化合物具有良好的记录理化性质和药代动力学。化合物 8 显示出最强的抑制作用，与阳性对照（依氟鸟氨酸）对 Trypanosoma brucei brucei（WT）的抑制作用相似，EC 分别为 25.12 和 22.52µM。此外，化合物 14 对 Leishmania mexicana 前鞭毛体和 Leishmania major 前鞭毛体表现出最好的活性（EC =46.85；40.78µM）。
