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Application of 2-aminobenzothiazole derivatives being taken as DHODH (dihydroorotate dehydrogenase) inhibitor

A kind of technology of aminobenzene, derivative, applied in the application field of 2-aminobenzothiazole derivative as DHODH inhibitor, can solve the problems such as use that has never had relevant reports

Inactive Publication Date: 2013-04-03
EAST CHINA UNIV OF SCI & TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

In the present invention, the inhibitory effect of novel 2-aminobenzothiazole derivatives on human DHODH is reported for the first time, and the application of the compounds of the present invention in the preparation of medicines for diseases mediated by DHODH (such as inflammatory reactions, autoimmune diseases, tumors, etc.) There has never been any relevant reports

Method used

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  • Application of 2-aminobenzothiazole derivatives being taken as DHODH (dihydroorotate dehydrogenase) inhibitor
  • Application of 2-aminobenzothiazole derivatives being taken as DHODH (dihydroorotate dehydrogenase) inhibitor
  • Application of 2-aminobenzothiazole derivatives being taken as DHODH (dihydroorotate dehydrogenase) inhibitor

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Embodiment 1

[0060] The compound provided by the invention is obtained through virtual screening by computer-aided drug design method.

[0061] The present invention integrates the receptor-based molecular docking method, performs virtual screening on the SPECS compound database (230,000 chemical molecular structures) of the Dutch SPECS chemical company, and finally screens to obtain specific examples 1 to 19 of the compounds provided by the present invention.

[0062] Using the complex crystal structure of DHODH and its small molecule inhibitor Brequinar analogue (PDB database number 1D3G) as the receptor, the 230,000 compound structures in the SPECS compound database were docked into the receptor using the Glide docking software, and the docking mode was successively adopted Glide's "standard precision mode" (SP mode) and "extreme precision mode" (XP mode), and then according to the GlideGscore to score and sort the docking mode of each compound, carefully observe and analyze the docking ...

Embodiment 2

[0064] In vitro inhibitory effect of compound provided by the invention on dihydroorotate dehydrogenase (DHODH) activity

[0065] Materials: The plasmid containing the full-length human DHODH gene was donated by Prof.Jon Clardy (Harvard Medical School) (J.Bio.Chem.2008, 283(50), 35078-35085) or can be obtained from Aurui Dongyuan Biotechnology Co., Ltd. purchased. The pET-19b vector was purchased from Novagen. E.coli DH5 and E.coli BL21(DE3) strains were preserved in our laboratory. Restriction enzymes Nde I and Bam HI were purchased from NEB Company. Primers were synthesized by Shanghai Yingjun Biotechnology Co., Ltd. Other reagents were purchased from sigma.

[0066] Primers were designed according to the human DHODH gene sequence in GenBank. The forward primer was Fw: 5'-TGAACTACATATGGCCACGGGAGATGAG-3'; the reverse primer Rv: 5'-ATATGGATCCTCACCTCCGATGATCTGC-3'. The plasmid containing the DHODH gene was used as a template for amplification. Amplification conditions: pre...

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Abstract

The invention relates to applications of 2-aminobenzothiazole derivatives in pharmaceutical chemistry and pharmacotherapy. Specifically, the invention relates to applications of a compound shown in formula I (described in the specification) and a medicinal composition of the compound in preparation of medicines used for treating diseases related to DHODH.

Description

technical field [0001] The invention relates to the application of 2-aminobenzothiazole derivatives in the fields of medicinal chemistry and pharmacotherapy. Specifically, the application of 2-aminobenzothiazole derivatives as dihydroorotate dehydrogenase (DHODH) inhibitors in the treatment of DHODH-mediated diseases (such as tumors and inflammatory reactions). Background technique [0002] Dihydroorotate dehydrogenase (Dihydroorotate dehydrogenase, DHODH) is an enzyme that catalyzes the dehydrogenation of dihydroorotate to convert it into orotate. This process belongs to the fourth step reaction of pyrimidine de novo synthesis pathway, so DHODH is the key enzyme of nucleic acid pyrimidine synthesis. Inhibition of DHODH can block the synthesis of nascent pyrimidines, resulting in obstacles to DNA and RNA synthesis. For most organisms, pyrimidine bases can be obtained through de novo synthesis and salvage pathways, but rapidly differentiating human cells, such as activated ...

Claims

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Application Information

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IPC IPC(8): A61K31/428A61K31/4439C07D277/82C07D417/12A61P31/04A61P31/10A61P29/00A61P35/00A61P37/06A61P37/00A61P1/00A61P13/12A61P17/06A61P19/02
Inventor 李洪林黄瑾曹贤文赵振江刘丽卢伟强崔坤强许鸣豪韩乐徐玉芳
Owner EAST CHINA UNIV OF SCI & TECH
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