Application of tripterine in preparation of anti-coronavirus products

A technology of tripterygne and coronavirus, which is applied in the field of medicine and can solve problems such as no anti-virus research reports of tripterygium

Pending Publication Date: 2021-12-21
CAPITAL UNIVERSITY OF MEDICAL SCIENCES
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0006] At present, there is no research report on the antiviral effects of tripterygium wilfordii

Method used

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  • Application of tripterine in preparation of anti-coronavirus products
  • Application of tripterine in preparation of anti-coronavirus products
  • Application of tripterine in preparation of anti-coronavirus products

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0021] Example 1 Molecular docking with the new coronavirus S protein as the target protein

[0022] The PDB database downloads the new coronavirus Spike protein in PDB format, adding hydrogen atoms and charges to the tertiary structure model of the target protein S protein, and repairing missing amino acid residues. The AMBER FF99 force field in the SYBYL X-1.2 software package was selected for energy optimization. First, select the AMBER FF99 force field to perform 1000 iterations of optimization using the steepest descent (SD) method. Then, the conjugated gradient method (conjugated gradient, CG for short) was used to optimize to a convergent gradient of 0.05 kcal / (Å mol). The 2D structure of tripterine was drawn by Chem3D, the 3D structure of tripterine was generated using Chem3D software, and the energy was minimized, and all the small molecule ligands used were saved in mol2 format. Check the molecular structure of the ligand, convert the molecular planar structure int...

Embodiment 2

[0023] Example 2 Molecular docking with ACE2 as the target protein

[0024] PDB database download The ACE2 structure is in PDB format, adding hydrogen atoms and charges to the tertiary structure model of the target protein ACE2, and repairing missing amino acid residues. The AMBER FF99 force field in the SYBYL X-1.2 software package was selected for energy optimization. After iterative optimization, the conjugate gradient method was used to optimize to a convergent gradient of 0.05 kcal / (Å mol). Draw the structure of tripterine, perform energy minimization, and save all the small molecule ligands used in mol2 format. Then add hydrogen, add charge, and optimize energy. The interaction force between the ligand molecule and the protein is calculated based on the Total score. The docking results showed that the total score of tripterine and ACE2 was 5.249 (attached image 3 ), tripterine has obvious combination with ACE2.

Embodiment 3

[0025] Example 3 Molecular docking with novel coronavirus RNA-dependent RNA polymerase as target protein

[0026] The PDB database downloads the structure of the new coronavirus RNA-dependent RNA polymerase in PDB format, adding hydrogen atoms and charges to the tertiary structure model of the target protein RNA-dependent RNA polymerase, and repairing the missing amino acid residues. After energy optimization, iterative optimization was performed, and then CG was used to optimize to a convergence gradient of 0.05 kcal / (Å mol). Draw the structure of tripterine, perform energy minimization, and save all the small molecule ligands used in mol2 format. Check the molecular structure of the ligand, add hydrogen to the molecular structure, add charges, and optimize the energy. The interaction force between the ligand molecule and the protein is calculated based on the Total score. The docking results showed that the total score of tripterine and novel coronavirus RNA-dependent RNA ...

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PUM

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Abstract

The invention discloses application of tripterine in preparation of anti-coronavirus products, and belongs to application in the field of medicines. The inhibition effect of the tripterine on the S protein and ACE2 protein of novel coronavirus COVID-19 is proved by adopting a molecular docking technology, the affinity experiment determines that the tripterine has relatively strong affinity with the S protein, and the tripterine has an obvious inhibition effect on the coronavirus in a cell experiment within a range of 5-40 mu M and has concentration dependence. The tripterine is a specific inhibitor of coronavirus and has specific novelty. The tripterine can be used for preparing the products for inhibiting the coronavirus and has wide practicability.

Description

technical field [0001] The invention belongs to the field of medicine, and in particular relates to the application of tripterine in the preparation of anti-coronavirus products. Background technique [0002] Coronaviruses belong to the genus Coronaviridae of the family Coronaviridae. The infection of atypical pneumonia caused by coronaviruses mainly occurs in winter and early spring. It is named after the corona-like shape formed by the spines on the virus envelope. The most representative is the great harm of the novel coronavirus COVID-19, which is currently spreading, and has become a public health emergency of international concern. At present, there is no specific drug for the treatment of the novel coronavirus. [0003] With the deepening of research, scientists have used X-rays to analyze the structures of the main protein S protein, ACE2 and RNA-dependent RNA polymerase of the new coronavirus COVID-19 (Science, 2020, 368: 1274-1278; Biochem J, 2011 , 436: 53; Scien...

Claims

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Application Information

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IPC IPC(8): A61K31/56A61P31/14
CPCA61K31/56A61P31/14
Inventor 高伟赵文华屠李婵
Owner CAPITAL UNIVERSITY OF MEDICAL SCIENCES
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