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Virtual screening method for novel cancer-preventing or anti-cancer medicament by taking Keap1 as target point

An anti-cancer drug, virtual screening technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problems of long cycle, low positive rate, complex natural drugs and food ingredients, etc. The effect of speed and efficiency

Inactive Publication Date: 2010-12-15
LIAONING UNIVERSITY
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0005] Traditional drug screening, whether it is animal-level screening or high-throughput cell platform screening, has complex natural drug and food components. It takes a lot of money to confirm the potential anti-cancer effect of the extract, to determine the active component, and to finally isolate the monomeric component. A lot of manpower, time and energy, the speed and efficiency of screening compounds are extremely low, the cycle is long, and the positive rate is low (0.01% to 0.1%)

Method used

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  • Virtual screening method for novel cancer-preventing or anti-cancer medicament by taking Keap1 as target point
  • Virtual screening method for novel cancer-preventing or anti-cancer medicament by taking Keap1 as target point
  • Virtual screening method for novel cancer-preventing or anti-cancer medicament by taking Keap1 as target point

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0038] Example 1 A virtual screening of chemical anti-cancer and anti-cancer drugs using the cysteine ​​residue Cys151 of the keap1 protein as the active site.

[0039] (1) Virtual screening steps are as follows:

[0040] 1. Using homology modeling software to determine the structural data of the PDB of the structural activity domain of Keap1 protein

[0041] Using the Swiss Model online service, extract the amino acid sequence of human Keap1 (FASTA format, figure 2 ), submitted the template search function of the Swiss Model, and used the protein tertiary structure of KLHL11 (3i3nb), which is highly conserved with the BTB functional domain of keap1, as a template to perform homology modeling to determine the protein tertiary structure of the active functional domain of keap1 (1 -314) such as image 3 shown.

[0042] The models obtained by the homology modeling method often have some unreasonable structures, so the online model analysis tool Molprobity (http: / / molprobity.b...

Embodiment 2

[0089] Example 2 A virtual screening of chemical anti-cancer and anti-cancer drugs using the cysteine ​​residues Cys273 and Cys288 of the keap1 protein as active sites.

[0090] When the Michael addition reaction of Cys273 and Cys288 of Keap1 protein occurs at the same time, the configuration of Keap1 can be changed, and the Nrf2 transcription factor can be dissociated accordingly, so that it can enter the nucleus to increase the expression of phase II enzymes. According to this basic theory, it is determined that two cysteine ​​residues, Cys273 and Cys288, are simultaneously active centers.

[0091] 1. Using homology modeling software to determine the structural data of the PDB of the structural activity domain of Keap1 protein

[0092] Same as Example 1

[0093] 2. Use Autodock molecular docking software to determine the active center and set the active pocket according to the active cysteine ​​residue site CYS151 of keap 1;

[0094] With embodiment 1, difference is:

[0...

Embodiment 3

[0120] Example 3 A virtual screening of chemical anti-cancer and anti-cancer drugs using the cysteine ​​residue Cys257 of the keap1 protein as the active site.

[0121] The method is the same as that of Example 1, except that: when setting the active pocket: the center coordinate of Cys257 is used as the center of the active pocket.

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Abstract

The invention relates to a virtual screening method for a novel cancer-preventing or anti-cancer medicament by taking Keap1 as a target point. The method comprises the following steps of: 1) determining a PDB structural data of a Keap1 protein structure; 2) determining an active center according to an active cysteine residue site of the Keap1 by adopting molecular docking software, and setting active bags; 3) screening small molecule ligand; 4) establishing a small molecule ligand database for docking; 5) docking the small molecule ligand in the small molecule ligand database for docking and the active bags one to one according to the set active bags by using the molecular docking software; and 6) primarily determining a pilot medicament with chemical cancer-preventing or anti-cancer effect according to the sequencing of the docking results. The method can obtain a clue of an active compound in short time, and then screens the cancer-preventing or anti-cancer medicament by using animal horizontal screening or high-pass molecule platform screening so as to greatly improve the speed and the efficiency and shorten the research period of a new medicament.

Description

technical field [0001] The invention relates to a drug screening method, in particular to a novel anti-cancer and anti-cancer drug screening method with keap1 as a target and a drug virtual screening method using molecular docking. Background technique [0002] Cancer is the enemy of human beings, especially lung cancer, liver cancer, gastric cancer, esophageal cancer, colorectal cancer, breast cancer, nasopharyngeal cancer and other morbidity and mortality rates have remained high in recent years. Almost every country has spent a lot of money and manpower to beat cancer. According to the report of the World Health Organization, in 2000, there were 10.1 million new cancer patients worldwide, 6.2 million deaths, and 22.4 million cancer cases. Global cancer is still on the rise. According to the forecast of the World Health Organization (WHO), the total global population will reach 8 billion in 2020, the new cases of cancer will reach 20 million, and 12 million people will di...

Claims

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Application Information

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IPC IPC(8): G06F19/00
Inventor 芦秀丽高兵曹向宇刘剑利陈树超张勇李芳瞳
Owner LIAONING UNIVERSITY
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