Antitubercular inhibitor screened target gene Rv2498c and application thereof

A technology of rv2498c and inhibitor, which is applied in the field of drug molecular biology to achieve the effect of high hit rate, less resistance to drug resistance and less workload

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 Rv2498c with anti-tuberculosis effects

Method used

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  • Antitubercular inhibitor screened target gene Rv2498c and application thereof
  • Antitubercular inhibitor screened target gene Rv2498c and application thereof
  • Antitubercular inhibitor screened target gene Rv2498c and application thereof

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0022] Example 1. Establishment of a computerized drug screening system for Mycobacterium tuberculosis Rv2498c

[0023] In this example, the operating system used to construct the computerized drug screening system against Mycobacterium tuberculosis Rv2498c 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), compi...

Embodiment 2

[0024] Example 2. Use the computer drug screening system of step 1 to screen compounds with high affinity to the active site of Mycobacterium tuberculosis Rv2498c from the ZINC database

[0025]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 t...

Embodiment 3

[0030] The cultivation of embodiment 3 bacterial strains and the preparation of liquid inhibitor

[0031] Preparation of test strains:

[0032] 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 strain (the public source of Mycobacterium bovis H37Rv strain: 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, the strain number is: 93004. Website: http: / / www.cmccb.org.cn / ).

[0033] Components and preparation of liquid screening medium: Add 90 ml of commercially available 7H9 liquid medium (...

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Abstract

The invention belongs to the technical field of drug molecules and in particular relates to an application of mycobacterium tuberculosis gene Rv2498c in the antitubercular inhibitor screened target. The application is characterized in that the gene has the nucleotide sequence shown as SEQ. ID NO:1, and the encoded protein has the sequence of SEQ. ID NO:2. A virtual screening method is utilized, aiming at a natural primer activity center of Rv2498c, 20 small molecule compounds with a high affinity with the natural primer binding sites of the Rv2498c are screened from a small molecule compound database by operating a molecular docking program, two antibacterial compounds such as 66# triazine compound and a 70# quinoxaline compound are obtained, the 66# triazine compound has the name of 4-aniline-6-piperidine-1-yl-1-1,3,5-triazine-2(1H)-hydrazone; and the 70# quinoxaline compound has the name of N-allyl-N-[3-(allylimine)-1,4-dihydro-2-quinoxalineyl]amine). The antibacterial effects of the two compounds in mycobacterium tuberculosis are evaluated.

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 Rv2498c 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 ...

Claims

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Application Information

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IPC IPC(8): C12Q1/18C12N15/60C12N9/88
Inventor 何正国崔涛曾菊梅
Owner HUAZHONG AGRI UNIV
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