DFT application for chlorin derivatives photosensitizer drugs modeling.
DFT application for chlorin derivatives photosensitizer drugs modeling.
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DOI：
10.1016/j.saa.2018.01.045
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发表时间：
2018-04
期刊：
影响因子：
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通讯作者：
N. Machado;B. G. Carvalho;C. A. T. Soto;A. Martin;P. Fávero
中科院分区：
文献类型：
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作者：
N. Machado;B. G. Carvalho;C. A. T. Soto;A. Martin;P. Fávero
光动力疗法是癌症治疗的另一种形式，可以满足对身体不太激进的治疗方法的需求。它基于光敏剂、活化光和分子氧之间的相互作用。这种相互作用导致一系列反应，导致局部细胞死亡。已经进行了许多研究来发现一种理想的光敏剂，它聚集了有效的细胞杀手的所有所需特性，并产生最小的副作用。使用ViennaAb-initioSimulation Package 程序中实施的密度泛函理论(DFT)，模拟具有不同官能团的新型二氢卟酚衍生物，以评估不同的吸收波长，以允许与入射激光发生共振吸收。 Gaussian 09 程序用于确定振动波数和自然键轨道。所选择的具有最佳特性的光敏剂药物是原始二氢卟酚的改良模型，称为硫醇二氢卟酚。根据我们的计算，与传统的二氢卟酚 e6 相比，它很稳定，并且在 708nm 的光学吸收效率提高了 19.6%。预测了振动模式、光学和电子特性。总之，本研究试图通过节省时间并有助于减少模型应用动物数量的计算方法来改进新型光敏剂药物的开发。
Photodynamic therapy is an alternative form of cancer treatment that meets the desire for a less aggressive approach to the body. It is based on the interaction between a photosensitizer, activating light, and molecular oxygen. This interaction results in a cascade of reactions that leads to localized cell death. Many studies have been conducted to discover an ideal photosensitizer, which aggregates all the desirable characteristics of a potent cell killer and generates minimal side effects. Using Density Functional Theory (DFT) implemented in the programViennaAb-initioSimulation Package, new chlorin derivatives with different functional groups were simulated to evaluate the different absorption wavelengths to permit resonant absorption with the incident laser. Gaussian 09 program was used to determine vibrational wave numbers and Natural Bond Orbitals. The chosen drug with the best characteristics for the photosensitizer was a modified model of the original chlorin, which was called as Thiol chlorin. According to our calculations it is stable and is 19.6% more efficient at optical absorption in 708 nm in comparison to the conventional chlorin e6. Vibrational modes, optical and electronic properties were predicted. In conclusion, this study is an attempt to improve the development of new photosensitizer drugs through computational methods that save time and contribute to decrease the numbers of animals for model application.