Screening of Components with Potential Regulation Effect in <italic style="font-style: italic">Lagotis brevituba</italic> Based on Target Cell  and Molecular Docking

Ling-ling REN; Zhu MAO; Jin-xiang ZENG; Chi ZHANG; Rong-jie HUANG; Li ZHANG; Fang-fang ZHOU; Yu-ye ZHU; Min LI; Jian LIANG; Ji-xiao ZHU; Guo-yue ZHONG

doi:10.13422/j.cnki.syfjx.20201813

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Screening of Components with Potential Regulation Effect in Lagotis brevituba Based on Target Cell and Molecular Docking

Pharmacy Fundamentals | 更新时间：2020-09-09

- Screening of Components with Potential Regulation Effect in Lagotis brevituba Based on Target Cell and Molecular Docking
- Chinese Journal of Experimental Traditional Medical Formulae Vol. 26, Issue 17, Pages: 119-125(2020)
- 作者机构：
  
  江西中医药大学中药资源与民族药研究中心，南昌 330004
- 作者简介：
- 基金信息：
- DOI：10.13422/j.cnki.syfjx.20201813
  CLC： R284.2;R289;R22;R2-031
- Published Online：23 June 2020，
  
  Published：05 September 2020
- 稿件说明：
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任玲玲,毛竹,曾金祥等.基于靶细胞捕集与分子对接的藏族药短管兔耳草调控URAT1活性成分筛选[J].中国实验方剂学杂志,2020,26(17):119-125.

REN Ling-ling,MAO Zhu,ZENG Jin-xiang,et al.Screening of Components with Potential Regulation Effect in Lagotis brevituba Based on Target Cell and Molecular Docking[J].Chinese Journal of Experimental Traditional Medical Formulae,2020,26(17):119-125.
任玲玲,毛竹,曾金祥等.基于靶细胞捕集与分子对接的藏族药短管兔耳草调控URAT1活性成分筛选[J].中国实验方剂学杂志,2020,26(17):119-125. DOI： 10.13422/j.cnki.syfjx.20201813.

REN Ling-ling,MAO Zhu,ZENG Jin-xiang,et al.Screening of Components with Potential Regulation Effect in Lagotis brevituba Based on Target Cell and Molecular Docking[J].Chinese Journal of Experimental Traditional Medical Formulae,2020,26(17):119-125. DOI： 10.13422/j.cnki.syfjx.20201813.

摘要

目的

集成靶细胞捕集、液-质联用及分子对接技术研究藏药短管兔耳草调控尿酸转运体1（URAT1）成分及其与URAT1的结合机制，为基于藏族药短管兔耳草的降尿酸新药开发奠定物质与理论基础。

方法

以可表达URAT1的HK-2细胞为靶细胞捕集藏族药短管兔耳草成分，运用超高压液相色谱飞行时间质谱（UPLC-Q-TOF-MS）技术对捕集成分进行鉴定，基于分子对接技术研究捕集成分与URAT1的结合机制。

结果

HK-2细胞共捕集了短管兔耳草8个成分，经UPLC-Q-TOF-MS鉴定，分别为金丝桃甘、大车前苷、山柰酚-3-

-葡萄糖苷、黄大花洋地黄苷、假荆芥属苷、异黄大花洋地黄苷、高车前苷和木犀草素。分子对接结果显示这些成分可与URAT1通过氢键，范德华力，pi-pi作用和疏水作用等方式进行结合，但化合物与URAT1的结合机制和强弱，与化合物结构和类型密切相关。

结论

靶细胞捕集，UPLC-Q-TOF-MS与分子对接集成技术可成功阐明藏族药短管兔耳草调控URAT1成分及成分与URAT1的结合机制，研究结果为基于藏族药短管兔耳草的降尿酸新药开发奠定一定的物质与理论基础。

Abstract

Objective

To study the components with urate anion transporter 1（URAT1） regulation effect and their combination mechanisms of

Lagotis brevituba

by integrating techniques of HK-2 cell capture，UPLC-Q-TOF-MS and molecular docking，so as to provide material and theory bases for the development of new hypouricemic medicines based on

L. brevituba

Method

The HK-2 cells were applied to capture the components of

L. brevituba

. UPLC-Q-TOF-MS was used to identify those components. The molecular docking technique was adopted to study the interaction mechanism between the compounds and URAT1.

Result

Eight components were successfully screened and identified as hyperoside，plantamajoside，kaempferol-3-

-glucoside，lugrandoside，nepitrin，isolugrandoside，homoplantaginin，luteolin，respectively. Those components could combine with URAT1 mainly through hydrogen bond，van der Waals force and hydrophobic action，which were closely related to structure and compound types. Furthermore，the LibDock score of phenylethanoids was higher than that of flavonoids.

Conclusion

The integration of target cell capture，UPLC-Q-TOF-MS and molecular docking techniques could be successfully used to identify captured compounds of

brevituba

with URAT1 regulation effects and illustrate their potential combination mechanisms as well as the structure-activity relationships. The findings may provide material and theory bases for the development of new hypouricemic medicines based on

L. brevituba

关键词

Keywords

references

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Screening of Components with Potential Regulation Effect in Lagotis brevituba Based on Target Cell and Molecular Docking

DOI：10.13422/j.cnki.syfjx.20201813

摘要

Abstract

关键词

Keywords

references