一种新的药理活性混合配体络合物（1a-2a）[MII（L）2（bpy）]，其中L = 2-（4-吗啡啡啡基甲烷基）苯酚），bpy = 2,2'-联吡啶，MII = Cu（1a）和Zn（2a），通过分析和光谱测量确定其为八面体几何结构。凝胶电泳表明，复合物（1a）通过H2O2介导绝对DNA切割。从紫外可见光、荧光、流体动力学和电化学滴定观察到的总DNA结合常数按以下顺序排列：（1a）>（2a）>（HL），这表明这些复合物可能通过插入DNA与其相互作用，这一可能性得到生物热力学特性的进一步支持。通过电子吸收和荧光滴定的结合常数结果表明，复合物（1a）在所有化合物中具有最高的与BSA相互作用的有效性，这意味着所有化合物都可以通过静态方法与BSA相互作用，此外FRET测量也支持了这一点。采用密度泛函理论（DFT）和分子对接计算揭示了所有物质与DNA、BSA和SARS-CoV-2主蛋白酶（Mpro）的电子结构、反应性和相互作用能力。这些观察到的结合能均落在以下范围内：-7.7至-8.6、-7.2至-10.2和-6.7至-8.2 kcal/mol。复合物相对于自由配体的更高反应性得到了前线分子轨道（FMO）理论的支持。在体外抗菌、细胞毒性和自由基清除特性方面，该复合物（1a）与其他物质相比具有最佳的生物功效。这鼓舞人心的是，所有实验结果都与理论测量密切相关。opyright © 2022 Karunganathan Sakthikumar等。

A new class of pharmacologically active mixed-ligand complexes (1a-2a) [MII(L)2 (bpy)], where L = 2-(4-morpholinobenzylideneamino)phenol), bpy = 2,2'-bipyridine, MII = Cu (1a), and Zn (2a), were assigned an octahedral geometry by analytical and spectral measurements. Gel electrophoresis showed that complex (1a) demonstrated the complete DNA cleavage mediated by H2O2. The overall DNA-binding constants observed from UV-vis, fluorometric, hydrodynamic, and electrochemical titrations were in the following sequence: (1a) > (2a) > (HL), which suggests that the complexes might intercalate DNA, a possibility that is further supported by the biothermodynamic characteristics. The binding constant results of BSA by electronic absorption and fluorometric titration demonstrate that complex (1a) exhibits the highest binding effectiveness among others, which means that all compounds could interact with BSA through a static approach, additionally supported by FRET measurements. Density FunctionalTheory (DFT) and molecular docking calculations were relied on to unveil the electronic structure, reactivity, and interacting capability of all substances with DNA, BSA, and SARS-CoV-2 main protease (Mpro). These observed binding energies fell within the following ranges: -7.7 to -8.6, -7.2 to -10.2, and -6.7 to -8.2 kcal/mol, respectively. The higher reactivity of the complexes compared to free ligand is supported by the Frontier MolecularOrbital (FMO) theory. The in vitro antibacterial, cytotoxic, and radical scavenging characteristics revealed that complex (1a) has the best biological efficacy compared to others. This is encouraged because all experimental findings are closely correlated with the theoretical measurements.Copyright © 2022 Karunganathan Sakthikumar et al.