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Application of desloratadine in preparation of medicine taking TGF-beta I type receptor as target spot

A desloratadine, TGF- technology, applied in bioinformatics, for analyzing two-dimensional or three-dimensional molecular structure, instruments, etc., can solve the problem of not finding pulmonary fibrosis or cancer of desloratadine

Pending Publication Date: 2021-11-09
LIAONING UNIVERSITY
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Benefits of technology

This patented technology describes how geneosmiazide (GENOS) was discovered during research on tissue regenerative medicine for lung disease treatment. It could potentially lead to potential uses like prevention against pneumonia caused by bacterial worms or cancer cells. Additionally, this discovery suggests that there are other compounds called Genolides with similar functions such as reducing inflammations associated with asthma attacks. These findings suggest that these molecules may have applications related to cardiac diseases including heart failure.

Problems solved by technology

This patented technical problem addressed in this patents describes how to develop effective therapies against lung disease caused by specific gene mutations called TCFs, specifically those associated with inflammatory responses like pneumonia and autoimmune disorders. Current methods involve searching large amounts of data before finding any possible targets for these agents, but current approaches require long periods of trial and costly testing. There remains room for improvement over traditional ways involving developing new chemical entities based upon previously identified genes.

Method used

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  • Application of desloratadine in preparation of medicine taking TGF-beta I type receptor as target spot
  • Application of desloratadine in preparation of medicine taking TGF-beta I type receptor as target spot
  • Application of desloratadine in preparation of medicine taking TGF-beta I type receptor as target spot

Examples

Experimental program
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Effect test

Embodiment 1

[0032] Example 1 Virtual Screening for ATP Competitive Inhibitors of TGF-β Type I Receptors

[0033] Download the TGF-β type I receptor structure (PDBID: 3TZM) in the PDB database and use the Gromacs software to optimize the structure, and then use the AutoDock vina software to compare the ATP small molecule structure with the optimized TGF-β type I receptor structure docking to identify the ATP-binding pocket as the active region (e.g. Figure 1A ). Use active regions to perform virtual screening and document screening results. Candidate drugs are filtered and screened in three steps. In the first step, the top 60 small molecular structures are screened in the order of binding energy predicted by AutoDock vina software. In the second step, 60 small molecules were precisely docked using AutoDock 4 and Autogrid 4 software, and cluster analysis was performed on the docking results. ATP-competitive inhibitors of TGF-β type I receptors were screened out by comprehensively consid...

Embodiment 2

[0037] Example 2 The mechanism of desloratadine inhibiting the activity of TGF-β type I receptor

[0038] Method: NAMD and VMD software were used for molecular dynamics simulation and RMSD analysis. The results are as follows: Figure 2A . Depend on Figure 2A The results show that each complex system tends to be stable after 50ns kinetic simulation.

[0039] The MM-GBSA method of Ambertools 18 was used to calculate the binding free energy of the receptor and the candidate drug in order to predict the binding potential of desloratadine to the TGF-β type I receptor. The results are shown in Table 2.

[0040] Table 2 Binding free energy of ATP, SB431542 and desloratadine to TGF-β type I receptor

[0041]

[0042] The results in Table 2 show that compared with SB431542, desloratadine may have a similar effect of competitively inhibiting the combination of TGF-β type I receptor and ATP.

[0043] Using ligplot and PyMOL software to jointly analyze the binding mode, the results...

Embodiment 3

[0045] Example 3 Inhibition of desloratadine on the proliferation of HEK293 cells induced by TGF-β

[0046] 1. Inoculate HEK293 cells in a good growth state on a 96-well plate for culture, add SB431542 and desloratadine to stimulate the cells for 4 hours, induce them with TGF-β for 24 hours, and observe under a microscope. The results are as follows: Figure 3A shown. Figure 3A It shows that compared with the solvent group DMSO group, the number of cells in the TGF-β / DMSO group is significantly increased, while the number of cells added to different SB431542 or desloratadine groups is significantly reduced compared with the TGF-β / DMSO group, indicating that different concentrations Both SB431542 or desloratadine can inhibit TGF-β-induced cell proliferation.

[0047] 2. Using CCK-8 assay to quantitatively analyze the activity of SB431542 and desloratadine on TGF-β-induced HEK293 cells, the results are as follows Figure 3B shown. Figure 3B It showed that, compared with the...

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Abstract

The invention provides an application of desloratadine in preparation of a medicine taking a TGF (Transforming Growth Factor)-beta I type receptor as a target spot. It is found for the first time that desloratadine is an ATP competitive inhibitor of a transforming growth factor beta (TGF-beta) I-type receptor, downstream signal transduction pathways are inhibited by inhibiting ATP enzyme activity of the TGF-beta I-type receptor, the purpose of treating pulmonary fibrosis or cancer is achieved, and the desloratadine has important application prospects.

Description

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Claims

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Application Information

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Owner LIAONING UNIVERSITY
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