The Schiff base ligand obtained from the reaction of 2-amino-3-hydroxypyridine, 2,4,6-trihydroxy benzaldehyde is described. Cu(II), Ni(II), Co(II), and Zn(II)complexes have been analyzed by various spectroscopic techniques like FT-IR, UV-visible, mass spectrometry and NMR. Based on spectral data octahedral geometry has been assigned to the complexes. In the present study the prepared Schiff base ligand and all the metal complexes have been synthesized and studied for their in vitro anti diabetic, antioxidant and antibacterial activities. Geometry optimization and the chemical stability and reactivity of complexes clearly understood with help of frontier molecular orbital’s (HOMO-LUMO) using B3LYP/LACVP++ basis sets based on density functional theory. Furthermore, Molecular docking study of the Schiff base ligand and their metal (II) complexes showed good binding score with human pancreatic α-amylase (PDB: 1HNY).

中文翻译：

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Schiff碱过渡金属配合物的分子对接，生物学和DFT研究

描述了由2-氨基-3-羟基吡啶，2,4,6-三羟基苯甲醛的反应获得的席夫碱配体。Cu（II），Ni（II），Co（II）和Zn（II）配合物已通过多种光谱技术进行了分析，例如FT-IR，UV-可见，质谱和NMR。基于光谱数据，将八面体几何分配给配合物。在本研究中，已合成了制备的席夫碱配体和所有金属配合物，并对其体外抗糖尿病，抗氧化和抗菌活性进行了研究。使用基于密度泛函理论的B3LYP / LACVP ++基础集，借助前沿分子轨道（HOMO-LUMO），可以清楚地了解配合物的几何优化以及化学稳定性和反应性。此外，