The research described involves the synthesis and characterization of a new benzohydrazide based Schiff base compound namely 4-methyl-N′-(2,4,5-trimethoxybenzylidene) benzohydrazide (HL). The compound was synthesized by condensing a primary amine and an aldehyde functional group. The characterization of the compound was carried out using various spectroscopic techniques, including elemental analysis, Ultraviolet spectroscopy, nuclear magnetic resonance spectroscopy, and infrared spectroscopy. These techniques helped confirm the excellent quality of the synthesized molecules. In addition to the characterization, the Schiff base compound was subjected to docking studies and biological studies. The antibacterial activity of the compound was tested against three strains of bacteria, namely E. faecalis, B. subtills, and E. coli. The results of these tests provided information on the compound effectiveness against these bacterial strains. Furthermore, docking studies was performed to assess the interaction between the synthesized compound and three target enzymes like GlcN-6-p synthase, DNA polymerase, and EGFR tyrosine kinase. Docking studies are computational simulations that provide insights into the binding interactions between Schiff base ligand and target proteins. In this case, the docking studies helped understand the potential mechanisms of action of the synthesized compound by calculating binding constants and the number of binding modes. The biological activity studies revealed interesting fragmentation patterns, which could be further investigated to understand the compound modes of action. Moreover, the docking studies evaluated the compound’s potential as a drug candidate by assessing its binding interactions with the target enzymes. The present study suggests that the synthesized benzohydrazide based Schiff base compound exhibits potential antibacterial activity and shows promising binding interactions with the target protein/enzymes. This information is valuable for designing and developing more potent compounds in the future.

中文翻译：

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苯甲酰肼衍生物的分子对接研究、结构分析、生物学研究和某些新型席夫碱的合成

所描述的研究涉及基于苯甲酰肼的新型席夫碱化合物（即 4-甲基-N′-(2,4,5-三甲氧基亚苄基)苯甲酰肼(HL)。该化合物是通过伯胺和醛官能团缩合合成的。使用各种光谱技术对化合物进行表征，包括元素分析、紫外光谱、核磁共振光谱和红外光谱。这些技术有助于确认合成分子的卓越品质。除了表征之外，还对希夫碱化合物进行了对接研究和生物学研究。该化合物的抗菌活性针对三种细菌菌株进行了测试，即粪肠球菌,B. 枯草芽孢杆菌， 和大肠杆菌。这些测试的结果提供了有关化合物针对这些细菌菌株的有效性的信息。此外，还进行了对接研究，以评估合成的化合物与 GlcN-6-p 合酶、DNA 聚合酶和 EGFR 酪氨酸激酶等三种靶酶之间的相互作用。对接研究是一种计算模拟，可深入了解席夫碱配体和靶蛋白之间的结合相互作用。在这种情况下，对接研究通过计算结合常数和结合模式的数量，帮助了解合成化合物的潜在作用机制。生物活性研究揭示了有趣的碎片模式，可以进一步研究这些模式以了解复合作用模式。此外，对接研究通过评估其与目标酶的结合相互作用来评估该化合物作为候选药物的潜力。本研究表明，合成的基于苯甲酰肼的希夫碱化合物表现出潜在的抗菌活性，并显示出与目标蛋白/酶有希望的结合相互作用。这些信息对于未来设计和开发更有效的化合物非常有价值。