As for daily increasing mortality rate in world due to the growth of cancer causing agents, design and synthesis of new compounds with anticancer potential benefits is one of the most important challenges for researchers. In the present work, we synthesized a new Schiff base Pd(II) complex in bulk-scale and also in nano-scales by Sonochemical method. The structure of synthesized complex was determined by single crystal X-ray diffraction technique. Then the cell viability percent of HeLa cancer cells was studied by MTT assay. The results confirmed that reducing the size has salient effect in annihilation of cancer cells. Also, nano-scale complex reached to IC50 in 10 μM of concentration. Binding ability of the nano- and bulk-scale Pd(II) Schiff base complex with calf thymus DNA and human serum albumin was investigated using combination of experimental (fluorescence, circular dichroism (CD) and viscosity) and computational (molecular docking, molecular dynamics simulation and QM/MM) methods. The estimated binding constants for the complex in both of bulk- and nano-scales showed that the nano-scale complex binds more tightly to DNA than its bulk-scale form. This finding is in good agreement with MTT assay results. Molecular docking studies revealed that Pd(II) complex binds to the minor groove and IB binding site of DNA and HSA, respectively. Also, MD simulation studies showed that complexation with the Pd(II) complex changes the structure of HSA with compared to free protein. Finally, the ONIOM results indicated that the structural parameters of the compound changed along with binding to DNA and HSA, indicating the strong interaction between the compound and these biomacromolecules. The values of binding constants depend on the extent of the resultant changes.

至于由于致癌剂的增长导致的世界上每日死亡率的增加，具有抗癌潜在益处的新化合物的设计和合成是研究人员最重要的挑战之一。在目前的工作中，我们通过声化学方法合成了一种新的希夫碱Pd（II）配合物，该配合物既可以批量生产，也可以纳米加工。通过单晶X射线衍射技术确定合成的配合物的结构。然后通过MTT法研究HeLa癌细胞的细胞存活率。结果证实，减小尺寸在消灭癌细胞中具有显着效果。而且，纳米级复合物的浓度达到10μM时达到IC50。使用实验性（荧光，圆二色性（CD）和粘度）和计算性（分子对接，分子动力学）的组合，研究了纳米级和体积级Pd（II）Schiff碱配合物与小牛胸腺DNA和人血清白蛋白的结合能力。模拟和QM / MM）方法。估计的复合物在体积和纳米尺度上的结合常数都表明，纳米尺度的复合物与DNA的结合比其体积形式更紧密。该发现与MTT测定结果高度吻合。分子对接研究表明，Pd（II）复合物分别与DNA和HSA的小沟和IB结合位点结合。此外，MD模拟研究表明，与游离蛋白相比，与Pd（II）络合物的络合会改变HSA的结构。最后，ONIOM结果表明该化合物的结构参数随与DNA和HSA的结合而改变，表明该化合物与这些生物大分子之间存在强相互作用。结合常数的值取决于结果变化的程度。