The mix-ligand coordination compound, [Cu(Nal)(Phen)(H₂O)].(Phen).ClO₄.(H₂O)₂ (Nal= Monoanion of nalidixic acid and Phen = 1,10- Phenanthroline), was investigated by focusing on its supramolecular architecture. Structural properties of the complex were characterized by XRD, spectroscopic methods and elemental analysis. The complex has crystallized in the triclinic crystal system and P-1 space group. In the structure where the Cu (II) ion is in the center of symmetry, nalidixate anion and water molecule coordinated to Cu (II) metal through oxygen atoms while phen coordinated through nitrogen atoms. The monomer units are connected by hydrogen bonds to form supramolecular structures. The ground state molecular structure of the complex was optimized using DFT/B3LYP/LANL2DZ method, and compared with experimental X-ray geometry. The FT-IR study of the complex was carried out in the middle IR region focusing on the characteristic vibrations of the free ligands and the complex. Scaled calculated vibrational frequencies are compared with experimental values. The magnetic properties of the complex were investigated by electron paramagnetic resonance (EPR) spectroscopy. Further ultra-violet (UV)-visible spectral analysis was also performed to understand optical properties. The experimental UV–Vis data were associated with the calculated frontier molecular orbitals HOMO/LUMO and, molecular electrostatic potentials (MEP) are also investigated. Biological study of the complex against Bacillus subtilis, Staphylococcus aureus, Pseudomonas aeruginosa, Escherichia coli, Klebsiella pneumoniae, and Candida albicans showed very strong antibacterial activity with MIC values ranging from 128 μg/ml to 1 μg/ml concentration. The optimized complex is docked to the DNA Gyrase (3LPX) and gyrase tip IIA topoisomerase (3UC1).

混合配体配位化合物[Cu（Nal）（Phen）（H ₂ O）]。（Phen）.ClO _4。（H ₂ O）₂（Nal ＝萘啶酸的单阴离子，Phen ＝ 1，10-菲咯啉），通过关注其超分子结构来研究。通过XRD，光谱法和元素分析表征了该配合物的结构性质。该配合物已经在三斜晶系和P-1空间群中结晶。在Cu（II）离子处于对称中心的结构中，萘啶酸根阴离子和水分子通过氧原子与Cu（II）金属配位，而phen通过氮原子配位。单体单元通过氢键连接以形成超分子结构。使用DFT / B3LYP / LANL2DZ方法优化了配合物的基态分子结构，并与实验X射线几何进行了比较。对复合物的FT-IR研究是在中红外区域进行的，重点研究游离配体和复合物的特征振动。将按比例计算出的振动频率与实验值进行比较。通过电子顺磁共振（EPR）光谱研究了配合物的磁性。还进行了进一步的紫外线（UV）可见光谱分析，以了解光学性质。实验的UV-Vis数据与计算的前沿分子轨道HOMO / LUMO相关，并且还研究了分子静电势（MEP）。复合物抗枯草芽孢杆菌的生物学研究，通过电子顺磁共振（EPR）光谱研究了配合物的磁性。还进行了进一步的紫外线（UV）可见光谱分析，以了解光学性质。实验的UV-Vis数据与计算的前沿分子轨道HOMO / LUMO相关，并且还研究了分子静电势（MEP）。复合物抗枯草芽孢杆菌的生物学研究，通过电子顺磁共振（EPR）光谱研究了配合物的磁性。还进行了进一步的紫外线（UV）可见光谱分析，以了解光学性质。实验的UV-Vis数据与计算的前沿分子轨道HOMO / LUMO相关，并且还研究了分子静电势（MEP）。复合物抗枯草芽孢杆菌的生物学研究，金黄色葡萄球菌，铜绿假单胞菌，大肠杆菌，肺炎克雷伯菌和白色念珠菌显示出很强的抗菌活性，MIC值范围从128μg/ ml到1μg/ ml。优化后的复合物与DNA旋回酶（3LPX）和旋回末端IIA拓扑异构酶（3UC1）对接。