Abstract Molecular modeling calculations were used to validate 3D structures of new complexes of Ru(III), Pd(II) and VO(II) ions chelated with (E)-2-(phenylamino)-N-(pyridine-2-yl)methylene)acetohydrazide ligand. Furthermore, the calculations were used to estimate selected electronic chemical descriptors which are responsible for the biological activity. The first insight of the compound activity as antibacterial was evaluated by molecular docking analysis. The titled models showed stable binding towards lanosterol 14 alpha-demethylase (CYP51) enzyme of E. coli, indicating their inhibition effect toward bacterial growth. Structural study of the ligand and Ru(III), Pd(II) and VO(II) chelates was done using elemental analysis, FT-IR, 1H-NMR techniques. Furthermore, complexes were physically investigated based on magnetic moment, molar conductance, electronic spectroscopic and thermal analysis techniques. The antibacterial study of the synthesized compounds screened against both Gram-positive and Gram-negative bacteria revealed that these compounds display remarkable antibacterial activity and can be used as therapeutic drugs for pathogenic bacterial diseases. All complexes and ligand showed good scavenging activities which indicate a promising result for their applications as antioxidants.

中文翻译：

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分子对接、理论计算、Ru(III)、Pd(II) 和 VO(II) 配合物的合成以及作为抗菌和抗氧化剂的活性测定

摘要 分子模型计算用于验证与 (E)-2-(苯氨基)-N-(吡啶-2-基) 螯合的新型 Ru(III)、Pd(II) 和 VO(II) 离子配合物的 3D 结构亚甲基）乙酰肼配体。此外，计算用于估计负责生物活性的选定电子化学描述符。通过分子对接分析评估了化合物作为抗菌活性的第一个见解。标题模型显示出与大肠杆菌的羊毛甾醇 14 α-脱甲基酶 (CYP51) 酶的稳定结合，表明它们对细菌生长有抑制作用。使用元素分析、FT-IR、1H-NMR 技术对配体和 Ru(III)、Pd(II) 和 VO(II) 螯合物进行结构研究。此外，基于磁矩对配合物进行了物理研究，摩尔电导、电子光谱和热分析技术。筛选的合成化合物对革兰氏阳性和革兰氏阴性细菌的抗菌研究表明，这些化合物显示出显着的抗菌活性，可用作致病性细菌性疾病的治疗药物。所有配合物和配体均表现出良好的清除活性，这表明它们作为抗氧化剂的应用前景广阔。