Target gene Rv0233 screened by antituberculous inhibitor and application

A technology of rv0233 and inhibitor, which is applied in the field of drug molecules to achieve the effect of high hit rate, small workload and less resistance to drug resistance

Inactive Publication Date: 2013-05-29
HUAZHONG AGRI UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, so far, no one has reported inhibitors of Rv0233 with anti-tuberculosis effects

Method used

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  • Target gene Rv0233 screened by antituberculous inhibitor and application
  • Target gene Rv0233 screened by antituberculous inhibitor and application
  • Target gene Rv0233 screened by antituberculous inhibitor and application

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0022] In this example, the operating system used to construct the computerized drug screening system against Mycobacterium tuberculosis Rv0233 is the Linux operating system, and the distribution version is Fedora Core 7-i386 version. The chimera software is free to download from the Internet (http: / / www.cgl.ccsf.edu / chimera / ), and it can be installed and run directly after downloading. The Dms source code package is downloaded free from the Internet (http: / / www.cgl.ucsf.edu / Overview / softwarc.htm]#dms), compiled on the local linux computer to obtain an executable binary program, and then installed. By signing a use agreement with the Kuntz Laboratory of the University of California, USA, the DOCK software license is obtained. Obtain the source code (version 6.1) of the DOCK software package through the network (http: / / dock.compbio.ucsf.edu / DOCK_6 / index.htm), compile the source code on the local linux computer, and get the executable binary The program is then installed. The ...

Embodiment 2

[0024] The small molecule compound database in this example comes from the ZINC database. ZINC is a free-to-use compound database for virtual screening, established and maintained by Shoichet's research group at the Department of Medicinal Chemistry, University of California, USA. The data in the ZINC database can be downloaded free of charge in various file formats such as SMILES, mol2, 3D SDF, etc. It is especially suitable for virtual screening strategies based on molecular docking, and the mol2 format can be directly used as the input file of the DOCK program. ZINC is a constantly updated database, and the data used in this embodiment is ZINC7 (http: / / blaster docking.org / zinc7 / ). The amount of data contained in the ZINC database is huge, but it provides a variety of ways to enable users to obtain corresponding sub-datasets according to their needs.

[0025]The step of virtual screening based on molecular docking is to screen the natural substrate binding sites of Rv0233 f...

Embodiment 3

[0029] Preparation of test strains:

[0030] The test material of this embodiment relates to Mycobacterium smegmatis bacterial strains (the source of public acquisition of Mycobacterium smegmatis bacterial strains: China Medical Bacteria Collection Management Center, the bacterial strain number is: 93202. Website: http: / / www.cmccb.org. cn / ), Mycobacterium bovis strains (the source of public acquisition of Mycobacterium bovis strains: China Medical Bacteria Collection Management Center, the strain number is: 93006. Website: http: / / www.cmccb.org.cn / ) , Mycobacterium tuberculosis strains (the source of public acquisition of Mycobacterium tuberculosis strains: China Medical Bacteria Collection Management Center, strain number: 93004. Website: http: / / www.cmccb.org.cn / ).

[0031] Components and preparation of liquid screening medium:

[0032] Add 90ml of commercially available 7H9 liquid medium (the 7H9 liquid medium was purchased from BD, USA, product number: 271310) and 10ml of O...

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Abstract

The invention belongs to the technical field of drug molecules and particularly relates to an application of mycobacterium tuberculosis gene Rv0233 in screening an antituberculous inhibitor target. The gene is characterized in that a nucleotide sequence of the gene is as shown in a sequence table: sequencer (SEQ) ID NO: 1, and a coded protein sequence of the gene is as shown in the sequence table: sequencer (SEQ) ID NO: 2. Eighteen small molecule compounds which have a high affinity with a binding site of natural substrate of Rv0233 screened out from a small molecular compound database through a molecular docking program aiming at an active centre of the natural substrate of the Rv0233 by the way of virtual screening. One bacteriostatic compound (pyrazole compound 51#) is obtained. The name of the compound is 2-({[1-(4-methyl pheny)-H-pyrazol-4-y1] methyl} amino) ethanol. The target gene evaluates the bacteriostatic effect of the compound on the mycobacterium tuberculosis.

Description

technical field [0001] The invention belongs to the technical field of drug molecules, and in particular relates to the application of a Mycobacterium tuberculosis gene Rv0233 in screening targets of anti-tuberculosis inhibitors. Background technique [0002] Mycobacterium tuberculosis is a pathogen that seriously endangers human health. According to the statistics of the World Health Organization, about three million people die of tuberculosis every year in the world, and about one-third of the world's population is infected with latent tuberculosis. Mycobacteria (WHO, 2009). Currently, TB chemotherapy consists of a mixture of first-line and second-line drugs. Actual TB treatment takes 6 to 9 months, leading to severe toxicity and drug resistance. Drug-resistant Mycobacterium tuberculosis strains have been emerging since the introduction of anti-tuberculosis drugs. In fact, mycobacteria are naturally resistant to most commonly used antibiotics due to their unusual cell w...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/16C12Q1/18C12R1/32
Inventor 何正国崔涛曾菊梅
Owner HUAZHONG AGRI UNIV
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