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Study of the structure-activity relationship of flavonoids based on their interaction with human serum albumin

机译：基于血清白蛋白的相互作用的黄酮类化结构 - 活性关系研究

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摘要

Structure-activity relationship (SAR) study helps in understanding biological effects of a compound, thus contributing to the development of new drugs. On the other hand, the study of protein-drug interaction is very important for understanding the mechanism behind versatile bioactivities of drugs. Flavonoids have been known for their numerous biological activities. To examine the potential of flavonoids as therapeutics, we systematically investigated the SAR of flavonoids based on their interaction with human serum albumin (HSA). Our study demonstrates that all the studied flavonoids (baicalein, wogonin, chrysin, naringenin, and quercetin) bind to HSA at the subdomain IIIA. Molecular docking was employed to investigate binding sites and the surrounding environment of flavonoids on HSA. We found that the number and position of hydroxyl groups, conjugated structure, and functional groups are responsible for differences in the interactions between different flavonoids and HSA. Our results together provide further molecular level understanding of protein-polyphenol binding and a strategy for SAR studies.
机译：结构 - 活性关系（SAR）研究有助于了解化合物的生物学效应，从而有助于开发新药。另一方面，蛋白质 - 药物相互作用的研究对于了解药物多功能生物活动背后的机制非常重要。黄酮类化合物以其许多生物学活性而闻名。为了检查黄酮类化合物作为治疗剂的潜力，我们基于与人血清白蛋白（HSA）的相互作用来系统地研究了黄酮类化合物的SAR。我们的研究表明，所有研究的类黄酮（Baicalein，Wogonin，Chrysin，Naringenin和槲皮素）在亚域IIIa的HSA结合。用于研究HSA上黄酮类化合物的结合位点和周围环境的分子对接。我们发现羟基，缀合结构和官能团的数量和位置是对不同类黄酮和HSA之间的相互作用的差异。我们的结果共同为蛋白质 - 多酚结合和SAR研究的策略提供了进一步的分子水平。

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  • 来源
    《RSC Advances》 |2015年第89期|共11页
  • 作者

    Tu Bao; Chen Zhi-Feng; Liu Zhi-Juan; Li Rong-Rong; Ouyang Yu; Hu Yan-Jun;

  • 作者单位

    Hubei Normal Univ Hubei Collaborat Innovat Ctr Rare Met Chem Hubei Key Lab Pollutant Anal &

    Reuse Technol Dept Chem Huangshi 435002 Peoples R China;

    Hubei Normal Univ Hubei Collaborat Innovat Ctr Rare Met Chem Hubei Key Lab Pollutant Anal &

    Reuse Technol Dept Chem Huangshi 435002 Peoples R China;

    Hubei Normal Univ Hubei Collaborat Innovat Ctr Rare Met Chem Hubei Key Lab Pollutant Anal &

    Reuse Technol Dept Chem Huangshi 435002 Peoples R China;

    Hubei Normal Univ Hubei Collaborat Innovat Ctr Rare Met Chem Hubei Key Lab Pollutant Anal &

    Reuse Technol Dept Chem Huangshi 435002 Peoples R China;

    Hubei Normal Univ Hubei Collaborat Innovat Ctr Rare Met Chem Hubei Key Lab Pollutant Anal &

    Reuse Technol Dept Chem Huangshi 435002 Peoples R China;

    Hubei Normal Univ Hubei Collaborat Innovat Ctr Rare Met Chem Hubei Key Lab Pollutant Anal &

    Reuse Technol Dept Chem Huangshi 435002 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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