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Screening model suitable for BRD4 protein inhibitors

A technology of inhibitors and models, applied in special data processing applications, instruments, calculations, etc., can solve problems such as damage to tissues and organs, interference, and division of diseased cells

Inactive Publication Date: 2016-02-03
CHINA PHARM UNIV
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  • Summary
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AI Technical Summary

Problems solved by technology

Taking leukemia as an example, the gene mutation of the BET protein in blood cells will interfere with this signal transmission, causing the diseased cells to divide uncontrollably, thus damaging the tissues and organs of the human body

Method used

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  • Screening model suitable for BRD4 protein inhibitors
  • Screening model suitable for BRD4 protein inhibitors

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Experimental program
Comparison scheme
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Embodiment

[0018] The software used is as follows:

[0019] 1. Discovery Studio;

[0020] 2. Excel;

[0021] The present embodiment carries out virtual screening to Chembridge commercial molecular library (containing), and it comprises the following steps:

[0022] (1) Download the Chembridge commercial molecular library;

[0023] (2) Generate 250 low-energy conformations for each compound in the molecular library;

[0024] (3) Match the interaction model with the conformation generated in step (2) using the calculation module in DiscoveryStudio;

[0025] (4) Obtain the top-ranked compounds as the virtual screening hit compounds;

[0026] The effectiveness of virtual screening was evaluated as follows:

[0027] Some of the top 100 compounds that matched the model were selected for biological activity testing, and the results showed that one of the compounds was a known and reported BRD4 inhibitor X1, and several compounds (such as X2, X3, X4) had the backbone of the reported inhibit...

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Abstract

The present invention relates to a virtual screening method suitable for BRD4 protein inhibitors. Based on distribution of ligand lipophilic atoms and protein polar atoms around a active site, a protein-inhibitor interaction model (a hydrogen bond acceptor, three hydrophobic centers) is established, and virtual screening is carried out by using the model, thereby discovering a plurality of BRD4 inhibitors with known structures. According to the method, the search range of the BRD4 inhibitors can be greatly reduced; and the method has an important effect of accelerating inhibitor discovery, and has important significance for saving research and development costs and improving research and development efficiency.

Description

technical field [0001] The invention relates to a screening model suitable for BRD4 protein inhibitors. Background technique [0002] In recent years, tumors have become one of the main causes of human death worldwide. Tumors generally have the characteristics of low overall cure rate and high recurrence rate. Therefore, prevention, treatment and suppression of tumor recurrence have important scientific research value. It is quite urgent and challenging to realize the prevention and cure of tumors. [0003] The abnormality of epigenetic regulation is one of the important factors leading to tumorigenesis. The latest research has found that BRD4 protein-mediated epigenetic abnormalities are closely related to the overexpression of oncogenes, and are closely related to the growth and proliferation of cancer cells. BRD4 is a member of the Bromoandextra C-terminaldomain (BET) protein family. Due to its potential value in anti-tumor, it has attracted great attention from major p...

Claims

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Application Information

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IPC IPC(8): G06F19/16
Inventor 冉挺陆旖张智敏
Owner CHINA PHARM UNIV
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