论文标题
过氧化氢分子与非特异性DNA识别位点的相互作用
Interaction of hydrogen peroxide molecules with non-specific DNA recognition sites
论文作者
论文摘要
离子束疗法是癌症治疗中最进行的最进行的方法之一。水辐射溶解过程的研究表明，在电离辐射的作用下，在生物细胞培养基中发生的最长生物是过氧化氢（H $ _2 $ o $ _2 $）分子。但是，尚未确定H $ _2 $ o $ _2 $分子在离子束治疗中癌细胞DNA失活中的作用。在本文中，研究了过氧化氢和水分子与非特异性DNA识别位点的原子基（磷酸基团PO $ _4 $）的竞争相互作用。借助分子力学方法和量子化学方法，计算出所考虑的分子复合物的相互作用能和优化的空间构型。结果表明，h $ _2 $ o $ _2 $分子可以与po $ _4 $组（有和没有钠抗衡剂）形成一个复合体，比与水分子相同的复合物更稳定。这种复合物的形成可以阻止癌细胞中的遗传信息转移过程，并且可能是离子束治疗期间的重要因素。
Ion beam therapy is one of the most progressive methods in cancer treatment. Studies of the water radiolysis process show that the most long-living species that occur in the medium of a biological cell under the action of ionizing irradiation are hydrogen peroxide (H$_2$O$_2$) molecules. But the role of H$_2$O$_2$ molecules in the DNA deactivation of cancer cells in ion beam therapy has not been determined yet. In the present paper, the competitive interaction of hydrogen peroxide and water molecules with atomic groups of non-specific DNA recognition sites (phosphate groups PO$_4$) is investigated. The interaction energies and optimized spatial configurations of the considered molecular complexes are calculated with the help of molecular mechanics method and quantum chemistry approach. The results show that the H$_2$O$_2$ molecule can form a complex with the PO$_4$ group (with and without a sodium counterion) that is more energetically stable than the same complex with the water molecule. Formation of such complexes can block genetic information transfer processes in cancer cells and can be an important factor during ion beam therapy treatment.
