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Method for quickly discovering lead compounds targeting Bcl-2 protein

A lead compound, bcl-2 technology, applied in the field of biological information, can solve the problems of high cost, low success rate and long research cycle

Inactive Publication Date: 2011-10-19
SHANDONG UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0005] The existing drug discovery technology has the defects of long research cycle, huge cost and low success rate

Method used

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  • Method for quickly discovering lead compounds targeting Bcl-2 protein
  • Method for quickly discovering lead compounds targeting Bcl-2 protein
  • Method for quickly discovering lead compounds targeting Bcl-2 protein

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0104] A method for quickly discovering a lead compound with the Bcl-2 protein as a target, the steps are as follows:

[0105] 1) Determination of the binding site of Bcl-2 protein and processing of the three-dimensional structure;

[0106] 2) Screen the drug-like properties of ZINC small molecule ligands, and form the small molecule ligand library with the ligands that pass the screening;

[0107] 3) Using rigid docking technology to establish a computer rapid screening system targeting Bcl-2 protein;

[0108] 4) Use the computer rapid screening system in step 3) to screen the small molecule ligand library in step 2), and finally screen out 10 compounds with potential high affinity to Bcl-2 protein.

[0109] For the determination of the binding site of the Bcl-2 protein described in step 1) and the processing of the three-dimensional structure, the steps are as follows:

[0110] Search the protein database to obtain the three-dimensional structure of Bcl-2 protein (obtained...

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Abstract

The invention relates to a method for fast discovering lead compounds targeting Bcl-2 protein, which comprises the following steps of: 1) determining a combined site of the Bcl-2 protein and processing a three-dimensional structure; 2) establishing a small molecular ligand library for virtual screening; 3) establishing a computer virtual screening system aiming at the Bcl-2 protein; and 4) primarily determining 10 compounds having higher affinity with active sites by screening the mall molecular ligand library in the step 2) by using the step 3). By the method, the compounds with potential activity can be discovered in a short time, so the efficiency is greatly improved, and a basis is provided for researching and developing a novel anti-cancer medicament, namely a Bcl-2 inhibitor.

Description

technical field [0001] The invention specifically relates to a method for rapidly discovering a lead compound with a Bcl-2 protein as a target, and belongs to the technical field of biological information. Background technique [0002] Tumor is a disease in which cells acquire unlimited proliferation ability due to injury or malignant transformation. Tumor chemotherapy is currently the main method for treating malignant tumors. However, tumor drug resistance, especially acquired multidrug resistance, has become a major obstacle to current cancer chemotherapy (An overview of cancer multidrug resistance: a still unsolved problem, see Lage, H., et al, Cell.Mol. Life. Sci., 2008, 65, 3145). The vast majority of tumor chemotherapeutic drugs used in clinic produce therapeutic effects by inducing tumor cell apoptosis. Therefore, the anti-apoptosis pathway is the main mechanism of tumor cell drug resistance. [0003] In view of the important biological role of apoptosis, scientist...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/16
Inventor 侯旭奔方浩
Owner SHANDONG UNIV
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