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Virtual screening method for anti-inflammation and anti-rejection drugs taking CRAC channels as targets

A virtual screening, anti-immune technology, applied in bioinformatics, used to analyze two-dimensional or three-dimensional molecular structures, instruments, etc., to shorten the cycle, improve the hit rate, and achieve the effect of novel structure

Active Publication Date: 2015-01-21
SHANDONG UNIV
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AI Technical Summary

Problems solved by technology

The existing CRAC channel inhibitors are relatively low, and it is urgent to find drug lead compounds with novel structures and high selectivity of active agents to meet the needs of anti-inflammatory and anti-immune drug development

Method used

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  • Virtual screening method for anti-inflammation and anti-rejection drugs taking CRAC channels as targets
  • Virtual screening method for anti-inflammation and anti-rejection drugs taking CRAC channels as targets
  • Virtual screening method for anti-inflammation and anti-rejection drugs taking CRAC channels as targets

Examples

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Embodiment 1

[0034] Example 1: A virtual screening of 300,000 compounds in the Specs database for anti-inflammatory and anti-immune drugs with CRAC channel protein targets

[0035] The virtual screening steps are as follows:

[0036] 1.1 We obtained the amino acid sequence of the human CRAC channel protein (Uniprot ID: Q96D31) through the Uniprot database. See the results figure 2 .

[0037] 1.2 By using the Cobalt method (see Bioinformatics 23, 1073–9 (2007) for specific methods), the amino acid sequence was compared with the amino acid sequence of Drosophila melanogaster CRAC crystal (PDB ID: 4HKR2), and the amino acid sequence identity between the two is greater than 30 %.

[0038] 1.3 According to the comparison results, the Drosophila melanogaster CRAC crystal with high homology to the human CRAC channel protein was used as the template, and modeler 9.11 was used as the homology modeling software for modeling to generate different models.

[0039] 1.4 Evaluate the generated models...

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Abstract

The invention discloses a virtual screening method for anti-inflammation and anti-rejection drugs taking CRAC channels as targets. The virtual screening method comprises the following steps that (1), CRAC channel protein structural data are obtained to construct a homology model; (2), an active center is determined, and an activity bag is set; (3), according to the activity bag, molecular docking software is utilized for carrying out docking marking on compounds; (4), the compounds with the CRAC channel blocking activity are determined preliminarily; (5), activity screening is carried out on the compounds, and leading drugs with the CRAC channel blocking activity are obtained; (6), a pharmacophore model is constructed, the small-molecule compounds on which molecule docking is not carried out or the small-molecule compounds on which docking is carried out are matched and compared for guiding screening of the compounds or structure optimizing of the leading compounds. According to the virtual screening method for the drugs, the number of the compounds on which activity testing is carried out is reduced, the cost is saved, the screening efficiency is improved, and the virtual screening method can be used for further developing the novel anti-inflammation and anti-rejection drugs.

Description

technical field [0001] The invention relates to a virtual screening method for anti-inflammatory and anti-immune drugs targeting CRAC channels, belonging to the technical field of drug screening. Background technique [0002] Calcium ions (Ca 2+ ) is the most abundant cation in the human body. An adult’s body contains about 1kg of calcium. Most of the calcium in the human body exists in bones and teeth in the form of phosphate, and a small part exists in body fluids and cartilage tissues. In cells, calcium is mainly stored in intracellular calcium pools (mitochondrion, endoplasmic reticulum or sarcoplasmic reticulum). extracellular Ca 2+ The concentration is about 10 -3 M, the concentration of intracellular calcium ions is about 10 -7 -10 -8 M. The difference between the two is more than 10,000 times. Although present in small amounts at the cellular level, calcium is critical to maintaining many metabolic activities within the cell. Calcium channel maintains intrace...

Claims

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Application Information

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IPC IPC(8): G06F19/16
CPCG16B15/30G16C20/50G16C20/64
Inventor 李敏勇周育斌杜吕佩
Owner SHANDONG UNIV
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