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Compound B6 as histone methyltransferase NSD3 activity inhibitor and application thereof

A technology of methyltransferase and activity inhibitor, which can be applied in the field of medicine and can solve the problems of less research and the like

Active Publication Date: 2019-01-18
普美瑞(常州)生物科技有限公司
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  • Application Information

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Problems solved by technology

However, in the research field of histone lysine methyltransferase inhibitors, most studies mainly focus on histone lysine methyltransferases such as EZH1 and EZH2, DOT1L, SETD7, EHMT1 and EHMT2. There are relatively few studies on histone methyltransferases that are closely related to the occurrence and development of human tumors

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  • Compound B6 as histone methyltransferase NSD3 activity inhibitor and application thereof
  • Compound B6 as histone methyltransferase NSD3 activity inhibitor and application thereof
  • Compound B6 as histone methyltransferase NSD3 activity inhibitor and application thereof

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Embodiment Construction

[0018] In order to confirm the antitumor effect of the compound of the present invention, the present invention will be further described below in conjunction with the accompanying drawings and specific examples.

[0019] 1. Experimental method

[0020] 1.1 Receptor-based virtual screening

[0021] first use The protein preparation module Protein Preparation Wizard in the software package processes the crystal structure of NSD3 (PDB: 4YZ8). The ChemDiv database was preprocessed with Discovery Studio 2.5, including deduplication, removal of salt ions and inorganic substances, and structural standardization. use The LigPrep module in 9.0 generates probable ionization states and tautomers of compounds at pH = 7.4.

[0022] Before using the molecular docking method for virtual screening, it is first necessary to verify the effectiveness of the Glide docking method used, define the active site of NSD3, and set the center of mass of the ligand molecule S-adenosyl methionine (...

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Abstract

A B6 compound as histone methyltransferase NSD3 activity inhibitor and its pharmaceutical use are disclosed. B6 has a chemical structure represented by formula I. Chemical name: 6-Amino-9-(2-(4-Isopropoxyphenoxy) ethyl)-9H-Purine-8-Thiol; At least one of that compound B6 or its hydrate, pharmaceutically acceptable salt, tautomer, stereoisomer. And precursor compound is used as an active ingredientfor preparing an antineoplastic drug. Experiments show that the compound B6 of the invention can effectively inhibit the NSD3 enzyme activity. And the IC50 value of the enzyme level is 0.82 +- 0.17 [mu]mol / L, and significantly inhibited the growth and proliferation of non-small cell lung cancer cell line H460. The compound of the invention has the effect of inhibiting tumor cell proliferation, and is expected to be used as an active ingredient for preparing an anti-tumor drug. And has pharmaceutical prospect.

Description

technical field [0001] The invention belongs to the technical field of medicine, and in particular relates to a histone methyltransferase NSD3 activity inhibitor and application thereof. Background technique [0002] Histone methylation is one of the most important modification mechanisms of epigenetic modification. The abnormal expression of histone methylation and its regulator histone methyltransferase is closely related to the occurrence of genetic diseases, autoimmune diseases, aging and cancer, especially in the occurrence and development of tumors. Therefore, histone methyltransferases are regarded as potential new targets for anti-tumor therapy. [0003] In recent years, breakthroughs have been made in the development of inhibitors targeting histone methyltransferases. Currently, the histone methyltransferase EZH2 inhibitor EPZ-6438 (Epizyme Company) entered phase I / II clinical trials in 2014 for the treatment of patients with non-Hodgkin's lymphoma, advanced solid...

Claims

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Application Information

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IPC IPC(8): A61K31/52A61P35/00
CPCA61K31/52A61P35/00
Inventor 孔韧朴莲花
Owner 普美瑞(常州)生物科技有限公司
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