A manganese(II) complex [Mn^II(HL₁)₂(Cl)(CH₃COO)](1) based on the amidooxime ligand was synthesized and characterized by single-crystal X-ray diffraction studies, elemental analysis, UV–vis, and IR spectroscopy. The structural and spectral parameters were further supported using DFT/B3LYP. The complex (1) is mononuclear, having an octahedral geometry. The interaction of 1 with calf thymus DNA was investigated by spectroscopic and calorimetric techniques. The complex was found to interact with DNA through the groove-binding mode. From the isothermal titration calorimetry experiment, the binding constant between 1 and DNA was estimated to be (4.39 ± 0.01) × 10⁵ M^–1. The negative standard molar Gibbs energy change (ΔG⁰) and positive entropy (TΔS⁰) values obtained from the calorimetry study confirmed the spontaneity of 1-DNA complexation. Thermodynamic parameters also suggested that the process of interaction of 1 with DNA was entropy-driven. The molecular docking study revealed that 1 binds at G30, C29, T31, A14, and G13 base pairs of the DNA chain in the minor groove.

中文翻译：

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酰胺肟的新型DNA相互作用锰（II）配合物：晶体结构，DFT计算，生物物理和分子对接研究

合成了基于酰胺肟配体的锰（II）配合物[Mn ^II（HL ₁）₂（Cl）（CH ₃ COO）]（1）并通过单晶X射线衍射研究，元素分析，UV–可见光和红外光谱。使用DFT / B3LYP进一步支持结构和光谱参数。配合物（1）是单核的，具有八面体的几何形状。通过分光光度法和比色法研究了1与小牛胸腺DNA的相互作用。发现该复合物通过凹槽结合模式与DNA相互作用。从等温滴定热实验中，结合常数为1DNA估计为（4.39±0.01）×10 ⁵ M ^–1。负标准摩尔吉布斯能量变化（Δ G ^ ⁰）和正熵（Ť Δ小号⁰）从量热法研究获得的值确定的自发性1个-DNA络合。热力学参数还表明1与DNA的相互作用过程是由熵驱动的。分子对接研究表明1在小沟中的DNA链的G30，C29，T31，A14和G13碱基对处结合。