Prediction method of drug release from pH-sensitive block copolymer micelles

A technology of block copolymers and prediction methods, applied in the directions of drugs or prescriptions, molecular design, etc., to achieve the effect of easy mechanism explanation and good fitting ability

Active Publication Date: 2020-05-22
SOUTH CHINA UNIV OF TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, there are still few studies on the quantitative analysis of the influence of pH-responsive copolymer geometric structure and electrical factors on the drug release performance of micelles from the micro-molecular level.

Method used

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  • Prediction method of drug release from pH-sensitive block copolymer micelles
  • Prediction method of drug release from pH-sensitive block copolymer micelles
  • Prediction method of drug release from pH-sensitive block copolymer micelles

Examples

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Embodiment 1

[0062] This example aims to propose a method with a good degree of fit that can be used to accurately predict the release of amphiphilic pH-responsive block copolymer micelles near tumor tissue at different time periods. According to the complex structure of the block copolymer, the net drug release in different periods after self-assembly into drug-loaded micelles can be predicted, and then the drug release performance of the target block copolymer in acidic environment can be predicted And evaluation, to provide theoretical support for the realization of the goal of stable product quality and rapid response to market demand in industrial production.

[0063] as attached figure 1 As shown, the method for predicting the drug release of the pH-sensitive block copolymer micelles disclosed in this embodiment comprises the following steps:

[0064] S1. Prepare reliable data set samples. The drug release data of different block copolymers under acidic conditions (pH=5.0) were col...

Embodiment 2

[0113] Given a tetraheteroarm block copolymer (PCL 24 ) 2 (PDEA 37 -b-PPEGMA 15 ) 2 , to predict its drug release in the early and late stages. First of all, based on the three-dimensional structure of the block copolymer, use Material Studio 7.0 software to optimize its structure and minimize its energy, and the values ​​of 10 characteristics can be calculated. Then it is divided into several block units according to its topology, and the corresponding BUA descriptors with different step lengths are calculated, and the values ​​of LogP(1), LogP(4), LUMO(4)gap(8) are 1.374, 1.4834, 1.604 respectively. , -1.764, and the values ​​of LUMO(2), LUMO(6), and dipole(8) are 0.901, 1.075, and 1.317, respectively. Then, through the obtained application domain characterization diagram, it can be concluded that the compound falls within the scope of the application domain, so this model can be used for prediction.

[0114] Substitute the values ​​of the above descriptors into the up...

Embodiment 3

[0121] Given a hexaheteroarm block copolymer (PCL 33 ) 3 (PDEA 12 -b-PPEGMA 10 ) 3 , it is necessary to predict its drug release in the early and late stages. The geometric structure of this polymer was constructed in Material Studio software, its structure was optimized and its energy was minimized, and 10 kinds of eigenvalues ​​were calculated. Then divide its two-dimensional topological structure into different types of block units, and calculate the BUA descriptors with different step lengths. The values ​​of LogP(1), LogP(4), LUMO(4)gap(8) are respectively - 1.446, -1.708, 0.957, 0.867, while the values ​​of LUMO(2), LUMO(6), and dipole(8) are 0.166, 0.337, 0.665, respectively. Depend on Figure 5 From the Williams diagram drawn in , it can be seen that the compound falls within the scope of the application domain, so the pre-late model can be used to predict the drug release of this block copolymer.

[0122] Substituting the values ​​of the above descriptors into ...

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Abstract

The invention discloses a prediction method for a drug release amount of pH-sensitive block copolymer micelles. According to the method, the net drug release amounts of amphiphilic pH-sensitive block copolymer micelles in early and later periods are predicted by building a quantitative structure activity relationship model; based on a known compound structure, a block unit autocorrelation topological descriptor capable of representing a topological structure and a physical-chemical meaning is calculated; and by applying the built quantitative structure activity relationship model between a drug release behavior of the pH-sensitive block copolymer micelles and a copolymer structure, the corresponding drug release amounts can be quickly and conveniently predicted. The method can be used for predicting drug release amounts of various pH-sensitive block copolymers in different periods under an acidic condition. The research method can guide design or improvement of the polymer structure to adjust and control the drug release performance of copolymer drug-loaded micelles.

Description

technical field [0001] The invention relates to the technical field of biomedical high molecular polymer materials, in particular to a method for predicting drug release of pH-sensitive block copolymer micelles. Background technique [0002] Amphiphilic copolymer self-assembled nanomicelles have the advantages of small particle size, adjustable drug loading and release, easy surface modification, improved apparent water solubility of drugs, and potential passive and active targeting capabilities. It is considered to be a new type of anticancer drug delivery system with good application potential. Among them, the pH-stimuli-responsive copolymer micelles can respond to the pH difference between the diseased tissue and the normal tissue, and effectively control the targeted release of drugs at the tumor site. [0003] At present, a variety of four / six-arm pH-sensitive copolymers and their drug-loaded micelles have been designed and prepared in this field, and the release perfo...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16H20/10
CPCG16C20/50
Inventor 章莉娟张冉温李阳吴文胜
Owner SOUTH CHINA UNIV OF TECH
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