Lead compound and application thereof in preparation of drugs against castration-resistant prostate cancer

A lead compound, castration-resistant technology, applied in the directions of heterocyclic compound active ingredients, anti-tumor drugs, drug combinations, etc., can solve the problems of gene mutation and ineffective alternative splicing products of AR

Inactive Publication Date: 2016-09-21
LANZHOU UNIVERSITY
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The current idea of ​​drug development for CRPC is to further reduce the concentration of androgen or design a more potent anti-androgen, but these methods are ineffective against gene mutations and alternative splicing products of AR.

Method used

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  • Lead compound and application thereof in preparation of drugs against castration-resistant prostate cancer
  • Lead compound and application thereof in preparation of drugs against castration-resistant prostate cancer
  • Lead compound and application thereof in preparation of drugs against castration-resistant prostate cancer

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Embodiment 1

[0038] Chemical structures of lead compounds:

[0039]

[0040]

[0041] 1. A high-throughput virtual screening method for lead compounds having a chemical structure of formula (I)

[0042] The Schrödinger program package was used to download the crystal structures of the FK1 domains of FKBP51 and FKBP52 from the protein structure database PDB (PDB code: 305R and 1N4A), and the structures were optimized, charged and For the hydrogen atom, select its FK506 binding pocket, and use the molecular docking program Glide to conduct high-throughput virtual screening from more than 1.5 million compounds provided by Chemdiv. The screening is performed on a 4-core CPU server, and about 10 compounds can be screened per day. Ten thousand compounds, use QikProp to calculate the physical and chemical properties of the screened small molecule lead compounds, such as lipid-water partition coefficient QPlogPo / w, etc., and screen out the top 150 small molecules with the best docking-score ...

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Abstract

Belonging to the technical field of biochemical pharmacy, the invention provides a lead compound and application thereof in preparation of drugs against castration-resistant prostate cancer (CRPC). The invention performs high-throughput virtual screening on FKBP51 and FKBP52 protein, and verifies the effectiveness of the obtained compounds on molecule, cellule and individual animal levels, explores the molecular mechanism by which a finally selected lead compound with development prospect acts on CRPC, and provides a new and more effective way for treatment of CRPC.

Description

technical field [0001] The invention belongs to the technical field of biochemical pharmacy, and in particular relates to a lead compound with anti-prostate cancer activity and its use in preparing anti-castration-resistant prostate cancer drugs. Background technique [0002] Prostate cancer is the second leading cause of male cancer death in developed countries such as Europe and the United States, and the incidence and mortality of prostate cancer in China are also rising. Androgen receptor (AR) is considered to play a key role in the occurrence, development and metastasis of prostate cancer. Therefore, androgen deprivation therapy (androgen deprivation therapy) has become the most common and effective method for the treatment of advanced prostate cancer. But within two to three years of treatment, most advanced prostate cancers develop castration-resistant prostate cancer (CRPC). The current lack of effective treatment for CRPC has become the most difficult problem in t...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): C07D473/08A61K31/522A61P35/00C12Q1/68A61P13/08G01N21/64
CPCA61K31/522C07D473/08C12Q1/6883C12Q2600/136C12Q2600/158G01N21/6428G01N2021/6432
Inventor 王志平何永兴武丹
Owner LANZHOU UNIVERSITY
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