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 (\(\hbox {H}_2\hbox {O}_2\)) molecules. But the role of \(\hbox {H}_2\hbox {O}_2\) 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 \(\hbox {PO}_4\)) 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 \(\hbox {H}_2\hbox {O}_2\) molecule can form a complex with the \(\hbox {PO}_4\) 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.

离子束疗法是癌症治疗中最先进的方法之一。对水辐射分解过程的研究表明，在电离辐射作用下，在生物细胞的介质中出现的寿命最长的物种是过氧化氢（\（\ hbox {H} _2 \ hbox {O} _2 \））分子。但是，还没有确定离子束治疗中\（\ hbox {H} _2 \ hbox {O} _2 \）分子在癌细胞DNA失活中的作用。在本文中，过氧化氢和水分子与非特异性DNA识别位点的原子团（磷酸基团\（\ hbox {PO} _4 \）的竞争相互作用）进行调查。借助分子力学方法和量子化学方法，计算了所考虑分子配合物的相互作用能和优化的空间构型。结果表明\（\ hbox {H} _2 \ hbox {O} _2 \）分子可以与\（\ hbox {PO} _4 \）组（带有和不带有钠抗衡离子）形成络合物，且在能量上比与水分子相同的复合物稳定。此类复合物的形成可以阻止癌细胞中的遗传信息传递过程，并且可能是离子束治疗过程中的重要因素。