| Prediction on amphiphilicity of hypocrellin derivatives |
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| 作者姓名： | 谢杰 马江华 赵井泉 |
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| 作者单位： | XIE Jie，MA Jianghua & ZHAO JingquanCenter for Molecular Sciences，Institute of Chemistry，Chinese Academy of Sciences，Beijing 100101，China |
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| 摘 要： | Hypocrellins are most suitable for photodynamic therapy (PDT) of the diseases occurring in the superficial layer, such as microvascular diseases, because of their special absorption spectral properties. However, hypocrellins and most of their derivatives are basically lipophilic, while the hydrophilic derivatives lose the PDT activity in vivo. Therefore, the key problem for practical application of PDT of microvascular diseases focuses on finding the derivatives which possess optimized amphiphilicity. Herein, we developed a theoretical method to estimate the amphi-philicity of a molecule by the calculated average polarity. Compared with the experimentally measured results, the method is proved to be applicable. Based on the computation and available experimental results, it can be concluded that the derivative must have the polarities around C.22 for optimized amphiphilicity.
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Prediction on amphiphilicity of hypocrellin derivatives |
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| Xie Jie , Jianghua Ma and Jingquan Zhao.Prediction on amphiphilicity of hypocrellin derivatives[J].Science in China(Chemistry),2002,45(3):251-256. |
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| Authors: | Xie Jie Jianghua Ma and Jingquan Zhao |
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| Institution: | Center for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100101, China |
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| Abstract: | Hypocrellins are most suitable for photodynamic therapy (PDT) of the diseases occurring in the superficial layer, such as microvascular diseases, because of their special absorption spectral properties. However, hypocrellins and most of their derivatives are basically lipophilic, while the hydrophilic derivatives lose the PDT activity in vivo. Therefore, the key problem for practical application of PDT of microvascular diseases focuses on finding the derivatives which possess optimized amphiphilicity. Herein, we developed a theoretical method to estimate the amphi-philicity of a molecule by the calculated average polarity. Compared with the experimentally measured results, the method is proved to be applicable. Based on the computation and available experimental results, it can be concluded that the derivative must have the polarities around C.22 for optimized amphiphilicity. |
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| Keywords: | hypocrellin derivative prediction of molecular amphiphilicity |
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