Hydrophobic charge-induced chromatography optimal ligand density prediction method

A hydrophobic charge and prediction method technology, applied in the field of chromatographic separation, can solve the problems of expensive ligands and difficult fixation, and achieve the effect of optimizing the development process, reducing workload, and avoiding a large amount of ligand density optimization work

Inactive Publication Date: 2021-07-09
TAIZHOU UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Some ligands are very expensive and difficult to immobilize on the substrate

Method used

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  • Hydrophobic charge-induced chromatography optimal ligand density prediction method
  • Hydrophobic charge-induced chromatography optimal ligand density prediction method
  • Hydrophobic charge-induced chromatography optimal ligand density prediction method

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0038] Obtain the three-dimensional structure data of bovine hemoglobin (2qss) from the RCSB PDB database, and use AutoDock (version 1.5.6) molecular docking software to analyze the recognition site of 5-aminobenzimidazole on the surface of bovine hemoglobin, based on the following principles: 1) The ligand is located in The surface of the protein is convenient for mutual contact; 2) The interaction force between the ligand and the protein is large; 3) The distance between the ligand recognition sites is small; 4) There is no obvious protein protrusion structure between the ligand recognition sites. Based on this, the optimal ligand group was determined, and the distances were determined by the distance measurement function module in the Pymol software as

[0039] Take 10g of 4% agarose gel microspheres, measure the matrix pore structure parameters, and obtain a specific surface area of ​​200m 2 / g. According to the ligand spacing and the specific surface area of ​​microsph...

Embodiment 2

[0043] The three-dimensional structure data of bovine hemoglobin (2qss) was obtained from the RCSB PDB database, and the molecular docking software was used to analyze the recognition site of 5-aminobendazole on the surface of bovine hemoglobin, based on the following principles: 1) The ligands are located on the surface of the protein, which is convenient for mutual contact; 2) The interaction between the ligand and the protein is strong; 3) The distance between the ligand recognition sites is small; 4) There is no obvious protein protrusion structure between the ligand recognition sites. According to this, the optimal ligand spacing is determined as

[0044] Take 10g of 3.5% agarose gel microspheres, measure the matrix pore structure parameters, and obtain a specific surface area of ​​170m 2 / g. According to the distance between the ligands, the optimal density range is predicted to be 42-94 μmol / g. The microspheres were placed in a 100mL Erlenmeyer flask, 7mL of allyl b...

Embodiment 3

[0046] The three-dimensional structure data of bovine hemoglobin (2qss) was obtained from the RCSB PDB database, and the molecular docking software was used to analyze the recognition site of 5-aminobendazole on the surface of bovine hemoglobin, based on the following principles: 1) The ligands are located on the surface of the protein, which is convenient for mutual contact; 2) The interaction between the ligand and the protein is strong; 3) The distance between the ligand recognition sites is small; 4) There is no obvious protein protrusion structure between the ligand recognition sites. According to this, the optimal ligand spacing is determined as

[0047] Take 10g of 6% agarose gel microspheres, measure the matrix pore structure parameters, and obtain a specific surface area of ​​250m 2 / g. According to the distance between the ligands, the optimal density range is predicted to be 62-139 μmol / g. The microspheres were placed in a 100mL Erlenmeyer flask, 7mL of allyl br...

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Abstract

The invention discloses a hydrophobic charge-induced chromatography optimal ligand density prediction method, which comprises the following steps: (1) obtaining target protein three-dimensional structure data, and constructing a protein three-dimensional structure through molecular simulation; (2) analyzing the recognition sites of the target ligand on the surface of the target protein, and determining an optimal recognition site spacing as an optimal ligand spacing; and (3) predicting the optimal ligand density according to the structural characteristics of the target chromatography medium and the optimal ligand spacing. The prediction method provided by the invention can be used for design optimization of a hydrophobic charge-induced chromatography medium, and has the following advantages: (1) the workload is small, and a large amount of ligand density optimization is avoided through a molecular simulation technology; (2) the accuracy is good, and the range of the optimal ligand density is rapidly determined by analyzing the interaction site of the ligand and the protein; and (3) the cost is low, the material consumption and the time cost in the development process are reduced, and excessive addition of ligands in the preparation process is avoided.

Description

technical field [0001] The invention relates to the technical field of chromatographic separation, in particular to a method for predicting optimal ligand density of hydrophobic charge-induced chromatography. Background technique [0002] For chromatographic media, ligands are functional molecules immobilized on suitable substrates, including enzymes, coenzymes, antibodies, amino acids, polypeptides, and nucleic acids. Ligand has specific recognition ability and can selectively adsorb target molecules. It is one of the main sources of adsorption performance of chromatography media and plays an important role in binding ability and separation efficiency. By analyzing the relationship between the ligand density and the adsorption performance of the medium, different studies have shown that the changing trend of the adsorption performance with the increase of the ligand density is complex. Generally speaking, this trend will tend to an upper limit through the plateau period. I...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06Q10/04G16B15/20
CPCG06Q10/04G16B15/20
Inventor 施伟孔莘雅付佳雪章小斌张思奇厉凯彬韩得满
Owner TAIZHOU UNIV
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