Mononuclear chelates of Cr(III), Mn(II), Fe(III), Ni(II), Cu(II), Zn(II) and Cd(II) resulted from new tridentate Schiff base ligand, 4-((1-(5-acetyl-2,4-dihydroxyphenyl)ethylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one, were synthesized. Metal to ligand ratio was found to be1 : 1, which was revealed via elemental analysis and characterized via various spectroscopic tools. IR has point out that the coordination of the ligand towards the metal ions was carried out via NOO donor atoms. UV-Vis, ¹H NMR spectral data, molar conductivity measurements, BET surface area, melting points and theoretically through density function theory were used such as characterizing techniques in supporting further interpretation of the complexes structures. The complexes were octahedral except Cu(II) and Ni(II) complexes were tetrahedral as suggested from the magnetic moment measurement. The complexes were found to have surface area, pore volume and particle radius of 23–176 m² g⁻¹, 0.02-0.33 cc/g and 8.71-4.32 nm, respectively, as pointed out from BET measurement. Schiff base ligand and metal complexes were tested in vitro to estimate their antimicrobial activity opposed to Gram-negative and Gram-positive bacterial and fungal organisms. MOE 2008 was used headed for screen potential drugs with molecular docking by the protein sites of new coronavirus and the study was constructed to molecular docking without validation through MD simulations.

中文翻译：

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三齿席夫碱金属配合物：合成、表征、生物活性以及与 COVID-19 蛋白受体的分子对接研究

Cr(III)、Mn(II)、Fe(III)、Ni(II)、Cu(II)、Zn(II) 和 Cd(II) 的单核螯合物由新的三齿席夫碱配体 4-((1合成了-(5-乙酰基-2,4-二羟基苯基)亚乙基)氨基)-1,5-二甲基-2-苯基-1H-吡唑-3(2H)-酮。金属与配体的比例被发现为 1:1，这是通过元素分析揭示的，并通过各种光谱工具表征的。IR指出配体与金属离子的配位是通过NOO供体原子进行的。使用 UV-Vis、1 H NMR 光谱数据、摩尔电导率测量、BET 表面积、熔点和理论上的密度函数理论等表征技术来支持配合物结构的进一步解释^。根据磁矩测量结果，除 Cu(II) 和 Ni(II) 配合物为四面体外，配合物均为八面体。BET测量表明，复合物的表面积、孔体积和颗粒半径分别为23-176 m ²  g ^{-1 、0.02-0.33 cc/g和8.71-4.32 nm。}席夫碱配体和金属配合物在体外进行了测试，以评估它们对革兰氏阴性和革兰氏阳性细菌和真菌生物体的抗菌活性。MOE 2008用于通过新型冠状病毒的蛋白位点进行分子对接筛选潜在药物，该研究构建为分子对接，没有通过MD模拟验证。