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Method for designing DPP-IV (dipeptidyl peptidase-IV) inhibitory peptide by computer-aided drug, DPP-IV inhibitory peptide and application thereof

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

Active Publication Date: 2021-06-25
GUANGDONG PHARMA UNIV
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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 designing DPP-IV (dipeptidyl peptidase-IV) inhibitory peptide by computer-aided drug, DPP-IV inhibitory peptide and application thereof
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  • Method for designing DPP-IV (dipeptidyl peptidase-IV) inhibitory peptide by computer-aided drug, 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 more clear, the following will be described in detail with reference to specific embodiments.

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

[0026] Identify DPP-IV inhibitory peptides in the published literature and screen for ICs derived from 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 building the 3D-QSAR model, according to the requirement that the number of peptides in the internal training set is about 3 times the number of peptides in the external test set, 50 peptide molecules are divided into the internal training set (37 active peptide molecules). ) and an external test set (13 active peptide molecules):

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

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Abstract

The invention provides a method for designing a DPP-IV (dipeptidyl peptidase-IV) inhibitory peptide by a computer-aided drug, the DPP-IV inhibitory peptide and application of the DPP-IV inhibitory peptide. The method comprises the steps of establishing a database and dividing the database into an internal training set and an external test set; constructing the structure of the polypeptide in the database; carrying out molecular docking on the polypeptide and DPP-IV to select a conformation with the highest score; carrying out superposition by taking the tripeptide IPI as a template molecule and taking a peptide bond as a public skeleton; manually adjusting the bond angle of each peptide to improve the model fitting degree, wherein the training set is an established target model, and the test set is used for testing the prediction capability of the model; calculating the pIC50 of the peptide in the test set by using the training set, and comparing the calculated pIC50 of the peptide with the pIC50 obtained by the experiment; then exporting an equipotential diagram of the training set to guide the design of the DPP-IV inhibitory peptide; and finally obtaining the novel DPP-IV inhibitory peptide. The novel peptide designed and obtained by the invention has very high activity of inhibiting DPP-IV enzyme.

Description

technical field [0001] The invention belongs to the field of biologically active peptides, in particular 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, kidney, heart, etc., resulting in serious complications and endangering life and health. It is predicted that by 2035, the number of people with type 2 diabetes will increase to 592 million. The drugs used to treat type Ⅱ diabetes mainly include biguanides, sulfonylureas, glycosidase inhibitors, benzoic acid derivatives and thiazolidinediones. But these drugs, approved to treat T2DM, are too expensive or potentially harmful to the body. The DPP-IV enzyme is a target for the treatment of diabet...

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Application Information

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Patent Type & Authority Applications(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
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