A series of small molecules, theophylline acetohydrazide hydrazone derivatives were obtained via condensation of theophylline‐7‐acetohydrazide with different aromatic/heterocyclic aldehydes. The compounds were synthesized and characterized by using conventional methods. Further, the compounds and standard drugs were evaluated against Mycobacterium tuberculosis H37Rv strain, the activity obtained was varying depending on the functional group attached to theophylline acetohydrazide hydrazone compounds. Among these, Br‐substituted compounds showed more potent against M. tuberculosis with MIC 3.6–4 μM and better than the reference drugs used. The molecular docking studies have shown the possible binding modes of the compounds with protein (PDB ID: 4RHX); the compound 4h has shown highest glide score and binding energy. For all compounds, ADME properties were predicted.

中文翻译：

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茶碱乙酰肼衍生物作为抗结核药的合成及生物学评价

通过将茶碱-7-乙酰肼与不同的芳族/杂环醛缩合，可获得一系列小分子茶碱乙酰肼衍生物。使用常规方法合成并表征化合物。此外，针对结核分枝杆菌H37Rv菌株评估了化合物和标准药物，获得的活性根据与茶碱乙酰肼az化合物连接的官能团而变化。其中，Br取代的化合物以MIC 3.6–4μM显示出更强的抗结核分枝杆菌的能力，并且比所用的参考药物更好。分子对接研究表明了化合物与蛋白质的可能结合方式（PDB ID：4RHX）。化合物4h已显示出最高的滑行得分和结合能。对于所有化合物，都可以预测ADME性质。