双磷酸盐（BP）已广泛用作靶向骨组织的药物，BP修饰的铂（II）配合物表现出潜力作为骨相关疾病，如骨肉瘤的抗癌药物。分子动力学模拟研究了BP修饰的双核铂（II）配合物引起的DNA构象变化。结果表明，BP修饰的双核铂（II）配合物与DNA配位会导致DNA结构畸变，包括扭曲、展开和弯曲。此外，BP修饰的铂（II）配合物中的桥接连接器的刚度可能会引起相同跨度的更显著的DNA结构畸变。这些结果提供了不同桥接连接器灵活性的BP修饰的铂（II）配合物引起的DNA构象变化的详细信息，并有助于探索新型铂类抗肿瘤药物。Copyright © 2023 Elsevier Inc. All rights reserved.

Bisphosphonate (BP) has been widely used as a bone-targeting group, and the BP-modified platinum(II) complexes have shown potential to as anticancer drugs against bone-related diseases, such as osteosarcoma. DNA conformation changes induced by the BP-modified dinuclear platinum(II) complexes have been investigated using molecular dynamics simulations. The results indicated that the BP-modified dinuclear platinum(II) complexes coordinated to DNA results in DNA structural distortions, including twisting, unwinding and bending. Furthermore, the rigidity of the bridging linkers in the BP-modified platinum(II) complex may induce more significant DNA structural distortions with same spans. The results provide the detail information of DNA conformational changes induced by the BP-modified platinum(II) complexes with different flexibility of bridging linkers, and are helpful for exploring novel platinum-based antitumor drugs.Copyright © 2023 Elsevier Inc. All rights reserved.