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Method for computer-aided drug design dpp-iv inhibitory peptide, dpp-iv inhibitory peptide and application thereof

A DPP-IV, computer-aided technology, applied in the field of DPP-IV inhibitory peptides, computer-aided drug design DPP-IV inhibitory peptides, can solve the problem of consuming a lot of manpower and material resources

Active Publication Date: 2022-04-05
GUANGDONG PHARMA UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Obtaining DPP-IV inhibitory peptides is mainly through enzymatic hydrolysis of natural product proteins, but the preparation of DPP-IV inhibitory peptides by enzymatic hydrolysis requires a lot of manpower and material resources, and the extracted peptides may not have good activity

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  • Method for computer-aided drug design dpp-iv inhibitory peptide, dpp-iv inhibitory peptide and application thereof
  • Method for computer-aided drug design dpp-iv inhibitory peptide, dpp-iv inhibitory peptide and application thereof
  • Method for computer-aided drug design dpp-iv inhibitory peptide, dpp-iv inhibitory peptide and application thereof

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Embodiment Construction

[0024] In order to make the technical problems, technical solutions and advantages to be solved by the present invention clearer, the following will describe in detail in conjunction with specific embodiments.

[0025] A method for computer-aided drug design of DPP-IV inhibitory peptides, comprising the steps of:

[0026] Find DPP-IV inhibitory peptides in the published literature, and screen out the IC obtained by the same experimental method 50 Data for 25 tripeptides and 25 dipeptides, the pIC 50 value (pIC 50 =-lgIC 50 ) as the data basis for constructing the 3D-QSAR model, according to the requirement that the number of polypeptides in the internal training set is about 3 times the number of polypeptides in the external test set, 50 polypeptide molecules are divided into internal training sets (37 active peptide molecules ) and the external test set (13 active peptide molecules):

[0027] Training set: EK, GL, SL, AL, WRP, WRI, WRQ, WRA, WRM, YP, WS, WRY, WRR, WRT, WR...

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Abstract

The invention provides a method for computer-aided drug design of DPP-IV inhibitory peptides, DPP-IV inhibitory peptides and applications thereof. The method includes establishing a database and dividing it into an internal training set and an external test set; constructing the structure of the polypeptide in the database; molecularly docking the polypeptide with DPP‑IV to select the highest-scoring conformation; using the tripeptide IPI as a template molecule and using a peptide bond Superimpose for the public skeleton; manually adjust the bond angles of each peptide to improve the model fit; the training set is the target model we established, and the test set is used to test the predictive ability of the model; use the training set to calculate the pIC of the peptide in the test set 50 , to calculate the pIC of the peptide 50 with the experimentally derived pIC 50 Contrast; then derive the isopotential map of the training set to guide the design of DPP-IV inhibitory peptides; finally get a new type of DPP-IV inhibitory peptides. The novel peptide designed by the present invention has very high activity of inhibiting DPP-IV enzyme.

Description

technical field [0001] The invention belongs to the field of bioactive peptides, and specifically refers to a method for computer-aided drug design of DPP-IV inhibitory peptides, DPP-IV inhibitory peptides and applications thereof. Background technique [0002] Diabetes mellitus (DM) is a common chronic metabolic disorder characterized by hyperglycemia. Long-term hyperglycemia may lead to chronic damage and dysfunction of various tissues and organs, especially the eyes, feet, liver, kidneys, and heart, resulting in serious complications and endangering life and health. According to forecasts, the number of patients with type 2 diabetes will increase to 592 million by 2035. Drugs used to treat type II diabetes mainly include biguanides, sulfonylureas, glycosidase inhibitors, benzoic acid derivatives and thiazolidinediones. But the drugs approved to treat T2DM are cost prohibitive or potentially harmful to the body. The DPP-IV enzyme is a target for the treatment of diabete...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/70G16C20/50C07K5/097C07K5/083
CPCG16C20/50G16C20/70C07K5/0808C07K5/081C07K5/0821
Inventor 张荣梁振严文利李红梅李颖
Owner GUANGDONG PHARMA UNIV