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FXR-based rapid screening method for hepatotoxic compounds in polygonum multiflorum

A compound, the technology of Polygonum multiflorum, is applied in the field of rapid screening of hepatotoxic compounds in Polygonum multiflorum, which can solve the problems of unclear targets of hepatotoxic components, long time-consuming, high cost, etc.

Active Publication Date: 2021-09-10
NAT INST FOR FOOD & DRUG CONTROL
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The screening method using in vitro cell and microtissue experiments has the problem of unclear targets of hepatotoxic components, and the screening method using animal experiments has problems such as time-consuming and high cost

Method used

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  • FXR-based rapid screening method for hepatotoxic compounds in polygonum multiflorum
  • FXR-based rapid screening method for hepatotoxic compounds in polygonum multiflorum
  • FXR-based rapid screening method for hepatotoxic compounds in polygonum multiflorum

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0054] Example 1 Computer molecular pair screening liver toxic compound

[0055] The main ingredients were collected by literature and database retrieved, 49 molecules were obtained, and these molecules were preprocessed using DiscoveryStudio2.5. Preprocessing mainly includes the following operations: three-dimensional structure generation, structural optimization, delete repetitive structure, 49 molecules The chemical structure is based on these structures to build a mass library and subsequent virtual screening in this way.

[0056] Search for a PDB database (http: / / www.rcsb.org) with "FXR", "FXR", "http: / / www.rcsb.org) Get a crystal structure, the PDB number is 1OSV, the resolution is Pretreatment of the protein structure: mainly includes structural optimization, protonation, and subsequent molecules will utilize the pretreated protein structure. According to ZHANG et al. [1] The inhibitor binding site (TYR366, TYR358, SER329, HIS444) defines the active site (also known as the...

Embodiment 2

[0073] 2 hepatocyte toxicity investigation

[0074] In order to further verify the accuracy of the implementation of Example 1 and the correlation between FXR inhibition and hepatoxicity, the present embodiment has a hepatocyte toxicity. After the long-term HEPARG cells are digestion, adjust to 5 × 10 4 A / ml, with approximately 5,000 cells per well in a 96-well plate, and administered after 18 to 24 h. The blank control group (excluding Heparg cells), a syndiotactic control group (0.5% DMSO), a positive control group (FXR nuclear receptor inhibitor) and a target compound of different concentrations were administered. First, the pre-experiment is carried out according to the solubility of the compound in the solvent, and the concentration range of each target compound is initially determined, and then the toxicity test is further carried out according to the pre-test results, and the semiconduction concentration (IC 50 ). The treatment concentration range of different compounds is ...

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Abstract

The invention relates to a method for screening hepatotoxic compounds in polygonum multiflorum based on a computer molecular docking technology. The method comprises the following steps: (1) obtaining a three-dimensional chemical structure of at least one compound to be detected in the polygonum multiflorum; (2) obtaining a protein crystal structure of the farnesoid X receptor, and determining an active site of the farnesoid X receptor; (3) respectively carrying out computer molecular docking on the compound to be detected and a positive compound with a farnesoid X receptor inhibition effect and the active sites to obtain docking scores; and (4) judging the to-be-detected compound as the hepatotoxic compound under the condition that the docking score of the to-be-detected compound reaches a docking judgment value. The screening method disclosed by the invention is rapid, economical and simple to operate, and can realize high-throughput screening of numerous compounds.

Description

Technical field [0001] The present invention relates to a rapid screening method of a nunish in the hepatotoxic compound in which is a screening method of the hepatotoxic compound based on the nanol X receptor (FXR, FARNESOID X receptor) based on molecular docking techniques. . Background technique [0002] He Shouwu is the dry block root of Polygonummultiflorumthunb. It has the effect of liver and kidney, benefiting blood, and ugly. It is a widely respected complementary drug and anti-aging drug in the past, and its clinical application is very broad, but in recent years It is coming to the problem of He Shouwu toxicity, and the National Food and Drug Administration (SFDA) Adverse Reaction Monitoring Center collected from Polygonum preparation (more than 1,000) adverse reactions reported more than 20,000, liver function damage is the main Non-adverse reactions. Pharmaceutical liver injuries caused by Polygonum, accounting for 1.06% of all drug liver damage cases (ranked 15th), a...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/64G16C20/30G16C20/90G16C20/20G16C20/50G16C10/00G16B15/30G16B50/30
CPCG16C20/64G16C20/30G16C20/90G16C20/20G16C20/50G16C10/00G16B15/30G16B50/30
Inventor 汪祺马双成文海若李勇杨建波于建东姚令文
Owner NAT INST FOR FOOD & DRUG CONTROL
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