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首页> 外文期刊>Computational Chemistry >Theoretical Studies of Photodynamic Therapy Properties of Azopyridine &i&δ&/i&-OsCl&sub&2&/sub&(Azpy)&sub&2&/sub& Complex as a Photosensitizer by a TDDFT Method
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Theoretical Studies of Photodynamic Therapy Properties of Azopyridine &i&δ&/i&-OsCl&sub&2&/sub&(Azpy)&sub&2&/sub& Complex as a Photosensitizer by a TDDFT Method

机译：吡啶＆δ和 2＆ / sub＆ 2＆＆＆ 2＆ / sub＆＆ 2＆＆ 2＆ / sub＆ / sub＆ / sub＆ / sub＆ 2＆ supl;通过TDDFT方法复合为光敏剂

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Photochemical reactions have an important place in photodynamic treatments. A good use of this therapeutic method requires a good mastery of the mechanisms of the reactions involved. Therefore, we have explored in this work the photosensitization mechanism of an organometallic complex of azopyridine δ -OsCl_(2)(Azpy)_(2) through a calculation with the method of Time Dependent Density Functional Theory TDDFT. First, we evaluated the effect of polar and non-polar solvents on the triplet and singlet excited states of this complex. Then secondly, we highlighted the photosensitization mechanism to understand how the complex acts over the diseased cells. These investigations have shown that the δ -OsCl_(2)(Azpy)_(2) complex is likely to develop photodynamic activity according to two mechanisms: on one hand, it can generate damage to DNA bases or target tissues indirectly through the production of singlet oxygen in water and in DMSO. On the second hand, through the production of the anionic superoxide radical in water can act directly or indirectly on these substrates. In addition, polar solvents are assumed to better carry out the photochemical reactions of this azopyridine complex of osmium.
机译：光化学反应在光动力学治疗中具有重要的位置。良好使用这种治疗方法需要良好地掌握所涉及的反应的机制。因此，我们在这项工作中探索了唑吡啶δ-β-（2）（azpy）_（2）的有机金属络合物的光敏机制通过计算时间依赖性函数理论TDDFT的方法计算。首先，我们评估了极性和非极性溶剂对该复合物的三重态和单态激发态的影响。其次，我们强调了光敏机制，了解复杂的作用如何对患病细胞。这些研究表明，δ-oscl_（2）（azpy）_（2）复合物可能根据两个机制开发光动力活动：一方面，它可以间接地通过生产间接地产生对DNA碱基或靶组织的损害单次氧气在水和DMSO中。在二手中，通过生产阴离子超氧化物在水中可以直接或间接地在这些基材上起作用。此外，假设极性溶剂以更好地执行锇的氮杂吡啶络合物的光化学反应。

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