Tuberculosis (TB) is a major cause of mortality and illness as reported by the W.H.O in 2019. The WHO report also mentioned the fact that about 10.0 million people fell ill with tuberculosis in the year 2018. Hydrazide–hydrazones having azomethine group (–NH–N=CH–) connected with carbonyl group is reported for the number of bioactivities like anti-inflammatory, anticonvulsant, anticancer, antiviral and antiprotozoal.

Objective: The objective of our current study is to design and synthesise more potent hydrazide– hydrazones, containing anti-tubercular agents.

Methods: In the current study, we synthesized 10 hydrazones (3a-3j) by stirring corresponding benzohydrazides (2) with substituted aldehydes (1a-j) in ethanol as a solvent and acetic acid as a catalyst at room temperature. All synthesized compounds were characterized by various spectroscopic techniques including elemental analysis, ultraviolet–visible spectroscopy, fluorescence, fourier- transform infrared spectroscopy and nuclear magnetic resonance spectroscopy. Compounds (3a-3j) were tested for in vitro anti-TB activity using Microplate Alamar Blue Assay (MABA).

Results: All our synthesized compounds (3a-3j) were found to be potent against Mycobacteria tuberculosis (H37RV strain) with MIC (minimum inhibitory concentrations) values of 3.125-50 μg/mL. The hydrazide CO-NH protons in (3a-j) compounds are highly deshielded and showed broad singlet at 9.520-9.168 ppm. All the compounds were found to have more intense emission in the 416 – 429 nm regions and strong absorption in the regions of 316 – 327 nm. Synthesized compounds were also tested for in silico analysis using different software for their Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) analysis. All the compounds were found to be in silico non-carcinogenic.

Conclusion: It will be worth saying that our in silico and in vitro approaches used in the current study will become a guide for medicinal chemists to make structural modifications and synthesize more effective and potent hydrazone containing anti-tubercular agents.

结核病 (TB) 是世界卫生组织 2019 年报告的死亡和疾病的主要原因。世界卫生组织的报告还提到，2018 年约有 1000 万人患有结核病。 -N=CH-) 与羰基连接的生物活性的数量，如抗炎、抗惊厥、抗癌、抗病毒和抗原生动物。

目的：我们目前研究的目的是设计和合成更有效的酰肼-腙，含有抗结核药物。

方法：在目前的研究中，我们通过在室温下在乙醇作为溶剂和乙酸作为催化剂中搅拌相应的苯甲酰肼 (2) 和取代醛 (1a-j) 来合成 10 腙 (3a-3j)。所有合成的化合物都通过各种光谱技术进行表征，包括元素分析、紫外-可见光谱、荧光、傅里叶变换红外光谱和核磁共振光谱。使用 Microplate Alamar Blue Assay (MABA) 测试化合物 (3a-3j) 的体外抗结核活性。

结果：发现我们所有合成的化合物 (3a-3j) 都对结核分枝杆菌（H37RV 菌株）有效，MIC（最低抑制浓度）值为 3.125-50 μg/mL。(3a-j) 化合物中的酰肼 CO-NH 质子高度去屏蔽，并在 9.520-9.168 ppm 处显示宽单线态。发现所有化合物在 416 – 429 nm 区域具有更强的发射，而在 316 – 327 nm 区域具有强吸收。还使用不同的软件对合成的化合物进行了计算机分析测试，以进行它们的吸收、分布、代谢、排泄和毒性 (ADMET) 分析。发现所有化合物在计算机模拟中均无致癌性。

结论：值得一提的是，我们在当前研究中使用的计算机模拟和体外方法将成为药物化学家进行结构修饰和合成更有效和有效的含腙抗结核药物的指南。