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Application of S100A9 inhibitor in preparation of medicine for treating pancreatitis

A technology of S100A9, S100A9-VNN1, applied in the field of biomedicine

Active Publication Date: 2020-10-30
FIRST AFFILIATED HOSPITAL OF DALIAN MEDICAL UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, there are few reports on the relationship between S100A9 and pancreatitis

Method used

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  • Application of S100A9 inhibitor in preparation of medicine for treating pancreatitis
  • Application of S100A9 inhibitor in preparation of medicine for treating pancreatitis
  • Application of S100A9 inhibitor in preparation of medicine for treating pancreatitis

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Experimental program
Comparison scheme
Effect test

Embodiment 1

[0020] 1. Experimental plan:

[0021] 1. Molecular docking: The 3D structures of S100A9 protein and VNN1 protein were downloaded from the RCSB protein database (PDB ID: 5I8N for S100A9, 4CYF for VNN1). Use the protein-protein docking function in ClusPro to simulate molecular docking and predict the binding affinity of the complex; use MOE v2018.01 to analyze the docking structure and interface residues, and finally generate molecular graphics by PyMOL, such as figure 1 shown.

[0022] 2. Virtual screening: The Dock module in MOE v2015.1001 is used for receptor-based virtual screening (SBVS). The S100A9 protein was defined as a receptor, and 100,000 compounds from Chemdiv were defined as a virtual screening library. The receptor binding site was selected near the residues interacting between S100A9 and VNN1, and the top 8 inhibitors were finally selected. The structural formulas of the 8 inhibitors are as follows figure 2 shown.

[0023] 3. Toxicity test: The toxicity of 8...

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PUM

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Abstract

The invention discloses application of an S100A9 inhibitor in preparation of a medicine for treating pancreatitis, and belongs to the technical field of biomedicine. The invention discloses application of an S100A9 inhibitor in preparation of a medicine for treating pancreatitis. The S100A9 inhibitor is as shown in Chemdiv ID: 0884-0014 or 3948-1191 or 3232-0780. The S100A9 inhibitor is adopted topretreat a pancreatitis in-vitro model, and it is proved that the S100A9 inhibitor (ID: 0884-0014, 3948-1191, 3232-0780) can improve the activity of HPDE6-C7 cells and reduce cell damage induced by STC. The invention provides a basis for taking the S100A9 inhibitor as a novel medicine for treating pancreatitis.

Description

technical field [0001] The invention relates to the application of S100A9 inhibitors in the preparation of medicines for treating pancreatitis, and belongs to the technical field of biomedicine. Background technique [0002] Acute pancreatitis is a common clinical local inflammation of the pancreas. It is a digestive system disease mainly characterized by local necrosis of the pancreas and multiple organ dysfunction syndrome (MODS). At present, acute pancreatitis has formed a non-surgical treatment system based on early supportive treatment, but due to insufficient understanding of the pathogenesis of the disease, so far there is no specific preventive drug. Clinical observations in patients with pancreatitis found that the pancreatic duct is most susceptible to noxious stimuli from cholelithiasis and endoscopic retrograde pancreatography, and the pancreatic duct is the tissue most likely to be exposed to noxious stimuli commonly seen in pancreatitis. Therefore, it is urgen...

Claims

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Application Information

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IPC IPC(8): A61K45/00A61K31/496A61K31/519A61K31/427A61P1/18
CPCA61K45/00A61K31/496A61K31/519A61K31/427A61P1/18
Inventor 尚东项红陶旭锋郭方悦周琪
Owner FIRST AFFILIATED HOSPITAL OF DALIAN MEDICAL UNIV
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