中国中药杂志

2019, v.44(15) 3157-3161

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基于分子对接技术的藏族药翼首草“苦味”成分研究
Correlation study on Tibetan medicine Pterocephalus hookeri of bitter taste receptors based on molecular docking technology

李轩豪;苏锦松;刘秀华;龙伟;邹忠梅;孟宪丽;张艺;唐策;
LI Xuan-hao;SU Jin-song;LIU Xiu-hua;LONG Wei;ZOU Zhong-mei;MENG Xian-li;ZHANG Yi;TANG Ce;Chengdu University of Traditional Chinese Medicine;Institute of Radiation Medicine,Chinese Academy of Medical Science and Peking Union Medical College;Institute of Medicinal Plant Development,Chinese Academy of Medical Sciences and Peking Union Medical College;

摘要(Abstract):

为研究藏族药翼首草中主要化学成分与药性"苦味"受体的相互作用,揭示翼首草中"苦味"药性成分,通过同源模建的方法构建"苦味"受体TAS2R16,TAS2R14,TAS2R13的三维结构模型,利用Maestro软件将翼首草化学成分与"苦味"受体进行对接。结果发现,翼首草25个化学成分可调控"苦味"受体相关的3个亚型,且主要为环烯醚萜苷和酚酸类成分。该研究着重于同源模建和分子对接技术的综合应用,探讨"苦味"化学成分与"苦味"受体的相互作用及其分子机制,为从分子层面揭示"苦味"藏族药的药效物质基础提供帮助,也为藏族药药性的研究提供新的思路和方法。
In order to study the interaction between Pterocephalus hookeri and bitter taste receptors,three-dimensional structural models of bitter taste receptors TAS2 R16,TAS2 R14 and TAS2 R13 were established by homology modeling in this paper. Maestro software was used for docking the chemical constituents of P. hookeri with bitter taste receptors. The results showed that 25 chemical components of P. hookeri can regulate three bitter taste receptors. And these components were mainly iridoid glycosides and phenolic acids.This research focused on the comprehensive application of homology modeling and molecular docking technology to explore the interaction between bitter chemical constituents of P. hookeri and bitter taste receptors. This study provided assistance in revealing pharmacodynamic basis of bitter Tibetan medicine at molecular level. It also provided new ideas and methods for the study of Tibetan medicine.

关键词(KeyWords): 藏族药;翼首草;“苦味”受体;分子对接;同源建模
Tibetan medicine;Pterocephalus hookeri;bitter taste receptors;molecular docking;homology modeling

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基金项目(Foundation): 国家重点研发计划项目(2017YFC1703904);; 国家自然科学基金面上项目(81274193)

作者(Author): 李轩豪;苏锦松;刘秀华;龙伟;邹忠梅;孟宪丽;张艺;唐策;
LI Xuan-hao;SU Jin-song;LIU Xiu-hua;LONG Wei;ZOU Zhong-mei;MENG Xian-li;ZHANG Yi;TANG Ce;Chengdu University of Traditional Chinese Medicine;Institute of Radiation Medicine,Chinese Academy of Medical Science and Peking Union Medical College;Institute of Medicinal Plant Development,Chinese Academy of Medical Sciences and Peking Union Medical College;

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