Lead compound serving as ANKRD22 inhibitor and application thereof

A technology of leading compounds and inhibitors, applied in the field of compounds, can solve the problems such as ANKRD22 inhibitors that have not been reported yet, and achieve the effects of less resistance to drug resistance, saving experimental costs and less workload.

Active Publication Date: 2020-05-29
ZHEJIANG UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

By searching databases such as Binding DB, DrugBank, patent database and Yaodu, we found that there are studies on polyclonal antibodies t

Method used

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  • Lead compound serving as ANKRD22 inhibitor and application thereof
  • Lead compound serving as ANKRD22 inhibitor and application thereof
  • Lead compound serving as ANKRD22 inhibitor and application thereof

Examples

Experimental program
Comparison scheme
Effect test

Example Embodiment

[0055] Example 1. Establish a computer drug screening system for ANKRD22.

[0056] In this embodiment, the Chemdiv (Version 2019) database is selected as the compound library for virtual screening in the construction of the computer drug screening system for ANKRD22, which contains 1,535,478 small molecule compounds, and the database has backbone diversity. In order to ensure the global conformation of small molecules in the virtual screening process, this embodiment uses the plug-in omega in the openeye software to generate small molecule conformations. On average, each small molecule generates about 50 conformations. Finally, the Chemdiv molecules were converted into 50,679,311 molecular conformations and saved.

Example Embodiment

[0057] Example 2. The computer drug screening system of Example 1 was used to screen compounds with high affinity to the active site of ANKRD22 from the database.

[0058] Molecular docking is one of the important methods of molecular simulation. Its essence is the recognition process between two or more molecules, and its process involves spatial matching and energy matching between molecules. Molecular docking methods have a wide range of applications in the fields of drug design and material design. The virtual screening performed in this embodiment is performed on a workstation (CPU: 40; Memory: 64; SSD) installed with the Ubuntu kylin 15.10 operating system. The virtual screening software FRED is used to perform virtual screening on the homology modeling structure of ANKRD22. The operating parameters For example, placement and scoring function use default parameters. Translational Rotational

[0059] Virtual screening based on molecular docking This step is to run a molecu...

Example Embodiment

[0060] Example 3. The ANKRD22 inhibitor has no obvious cytotoxicity within the effective dose range.

[0061] The MTS method was used to determine the toxicity of the ANKRD22 inhibitor prepared in Example 1 on SGC7901 gastric adenocarcinoma cells. The SGC7901 cells used were from the Shanghai Cell Bank of the Chinese Academy of Sciences.

[0062] The MTS analysis method was used to determine the toxic effects of ANKRD22 prepared in Example 1 in inhibiting SGC7901 on gastric adenocarcinoma cells. 52 ANKRD22 inhibitors were used as test samples, and the OD value was measured by an enzyme-linked immunoassay at 490nm. Is the abscissa and the absorbance value is the ordinate to draw the cell growth inhibition rate curve, such as figure 2 Shown.

[0063] Among them, the specific steps of the MTS analysis method are:

[0064] (1). Inoculation of cells: a single cell suspension is prepared with a culture medium containing 10% fetal bovine serum, and 1000-10000 cells per well are inoculated ...

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Abstract

The invention discloses a lead compound serving as an ANKRD22 inhibitor and application thereof. The lead compound is a small molecular compound with high affinity with an ANKRD22 natural substrate binding site. The affinity is (1-9)*10<-(5-12)>M. The application comprises the application of the lead compound as an active ingredient as an ANKRD22 inhibitor in preparation of a gastrointestinal mucosa repair protective agent. The invention also discloses application of the pharmaceutical composition in preparation of a tool medicine for researching gastrointestinal mucosa repair function and action mechanism. The ANKRD22 inhibitor provided by the invention has the effects of promoting the proliferation of gastrointestinal mucosa epithelial stem cells and indirectly activating a Wnt classicalpathway, and is beneficial to the rehabilitation of damaged gastrointestinal mucosa tissues of an organism.

Description

technical field [0001] The present invention relates to compounds and applications thereof, in particular to a lead compound as an ANKRD22 inhibitor and applications thereof. Background technique [0002] Human gastrointestinal mucosa is often exposed to a variety of injury factors, including endogenous factors such as high concentration of gastric acid, pepsin, duodenal fluid and exogenous factors such as non-steroidal anti-inflammatory drugs (NSAIDs), ethanol, drugs and Helicobacter pylori (Hp) infection. The gastrointestinal mucosa has the following defense and repair mechanisms, including mucus-bicarbonate barrier, mucosal barrier, submucosal blood flow, cell renewal, prostaglandin and growth factor protection, etc., which can resist the damaging effects of damaging factors and maintain the gastrointestinal mucosa integrity. [0003] Gastrointestinal mucosal damage is due to the enhancement of aggressive factors and / or the weakening of protective factors. Therefore, t...

Claims

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Application Information

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IPC IPC(8): C07D235/12C07D403/12C07D231/14C07D235/08C07D401/12C07D209/42C07D277/46C07D253/07C07D235/18C07D231/12C07D209/08C07D413/14C07D209/14C07D249/12C07D403/04C07D235/30C07D405/06C07D401/14C07D471/04C07D405/12A61K31/4184A61K31/415A61K31/4439A61K31/496A61K31/4155A61K31/421A61K31/53A61K31/404A61K31/454A61K31/4196A61K31/506A61K31/519A61P1/00A61P1/04A61P29/00
CPCC07D235/12C07D403/12C07D231/14C07D235/08C07D401/12C07D209/42C07D277/46C07D253/07C07D235/18C07D231/12C07D209/08C07D413/14C07D209/14C07D249/12C07D403/04C07D235/30C07D405/06C07D401/14C07D471/04C07D405/12A61P1/00A61P1/04A61P29/00
Inventor 朱永良柳景文朱悦
Owner ZHEJIANG UNIV
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