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Compounds acting on ABL1 tyrosine kinase and application thereof

A tyrosine kinase, ABL1 technology, applied in the field of compounds acting on ABL1 tyrosine kinase, can solve the problems of hindering the development of innovative drugs, low success rate of clinical trials, and high cost of listing, to improve hit rate, reduce time and cost. cost, efficiency

Pending Publication Date: 2022-07-05
DALIAN UNIV OF TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, numerous challenges hinder the development of innovative drugs, including high cost to market, low success rate of clinical trials and long development cycle

Method used

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  • Compounds acting on ABL1 tyrosine kinase and application thereof
  • Compounds acting on ABL1 tyrosine kinase and application thereof
  • Compounds acting on ABL1 tyrosine kinase and application thereof

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Embodiment Construction

[0090] The flow and effects of the present invention will be explained below with reference to the accompanying drawings and embodiments. The embodiments of the present invention are implemented on the premise of the technical solutions of the present invention, and detailed implementations and specific operation procedures are given, but the protection scope of the present invention is not limited to the following embodiments.

[0091] Based on our drug backbone database, our de novo drug design framework first uses a backbone-based similarity algorithm we developed to identify a subset of backbones (G 1 ), a total of 72 skeletons were obtained, and 19 skeletons were obtained after deleting the duplicate values. Furthermore, a group of groups (G 2 ) subset. The objective function of this case study is to maximize the probability of high binding affinity.

[0092] Then, the MINLP model is solved using a decomposed solution strategy. In sub-problem 1, through the mathematic...

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Abstract

The invention relates to the field of biological medicine, in particular to a compound acting on ABL1 tyrosine kinase and application of the compound. Specifically, the compound is designed by using a de novo drug design framework based on a mathematical programming method and a deep learning model, and through molecular docking test and molecular dynamics simulation verification, it is proved that the compound has large binding affinity with ABL1 tyrosine kinase and has a binding mode and mechanism similar to axitinib.

Description

technical field [0001] The invention relates to the technical field of biomedicine, in particular to a class of compounds acting on ABL1 tyrosine kinase. Specifically, this class of compounds was designed using a de novo drug design framework based on mathematical programming methods and deep learning models, and was verified by molecular docking tests and molecular dynamics simulations. and has a similar binding mode and mechanism to axitinib. Background technique [0002] Throughout the long history, human beings have been battling diseases. As a high value-added chemical product, small molecule drugs are often used to prevent diseases and protect public health. However, numerous challenges hinder the development of innovative drugs, including high cost to market, low clinical trial success rates, and long development cycles. The average cost of developing a new drug is estimated to be over $2.5 billion, with a development cycle of approximately 10 to 15 years. Therefo...

Claims

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Application Information

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IPC IPC(8): C07D235/12C07C217/90C07C217/56C07C47/277C07C49/84A61P35/00G16C10/00G16C20/50
CPCC07D235/12C07C217/90C07C217/56C07C47/277C07C49/84A61P35/00G16C10/00G16C20/50
Inventor 都健赵雨靓刘奇磊张磊吴心远孟庆伟
Owner DALIAN UNIV OF TECH