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New use of astragalin as CDK2 kinase inhibitor

The technology of a kinase inhibitor and astragaloside, which is applied in the field of medicine, can solve the problems of unreported use of astragaloside CDK2 kinase inhibitor, etc., and achieves the effects of significant inhibitory activity, low price and abundant resources.

Inactive Publication Date: 2019-12-06
YUNNAN AGRICULTURAL UNIVERSITY
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, there is no report on the use of ascarin as a CDK2 kinase inhibitor

Method used

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  • New use of astragalin as CDK2 kinase inhibitor
  • New use of astragalin as CDK2 kinase inhibitor
  • New use of astragalin as CDK2 kinase inhibitor

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0017] Example 1 Screening of ascarin target

[0018] Methods: Pharmmapper is a widely used platform for pharmacophore matching and potential target identification. Many algorithms are applied to find the best matching genes and proteins according to the characteristics of drug targets. Pharmmapper is essentially an analysis of the interaction between small molecules and specific target receptors. PharmMapper has more than 7000 receptor-based pharmacophore models from several protein target databases such as TargetBank, DrugBank, BindingDB and PDTD.

[0019] Through the pharmmapper drug target virtual screening server, the molecular structure of ascarin is submitted, and according to its structural characteristics, the pharmacophore of 2241 human-related target proteins is selected for matching scoring and error analysis, and the results are calculated according to the z'-score value ranking.

[0020] Results: Among the top five acting proteins, see Table 1, the characterist...

Embodiment 2

[0024] Example 2 Evaluation of the drug-protein binding capacity of ascarin

[0025] Methods: SwissDock is a widely used drug screening platform that can predict and calculate the binding energy and evaluate the drug-protein binding ability by submitting the target protein and molecular structure. Through the SwissDock server, submit the structure of the top five target proteins that may be combined with ascarin and pharmmapper respectively.

[0026] Results: After molecular docking and binding energy calculation, the binding energy of 1DM2 (CDK2 kinase) was -8.42kcal / mol, which was the lowest among the five proteins, indicating that it had the strongest binding energy, see Table 2.

[0027] Conclusion: This experiment once again confirmed the binding ability of CDK2 kinase and ascarin, and verified the virtual screening results;

[0028] Table 2. Predicted value of binding energy of SwissDock for the top 5 matching target proteins of ascarin

[0029]

Embodiment 3

[0030] Example 3 Explains the binding mechanism of ascarin drug molecules to target proteins

[0031] Methods: Discovery Studio TM (DS for short), is a world-renowned Windows-based software platform that integrates all drug design and biomacromolecule calculation methods and simulation tools under a unified working interface. DS software can more accurately simulate drug-protein molecule docking, and analyze and evaluate its binding sites, binding bond types, and distances, and deeply explain the binding mechanism of drug molecules to target proteins. In the DS software, the processed ascarin and 1DM2 (CDK2 kinase) structures were carried out for molecular docking of the CDOCKER module, and the parameter settings were set according to conventional values. The results are as follows figure 2 shown.

[0032] result: figure 2 Among them, asifinin can bind to the ATP-binding active pocket of CDK2 kinase, which is also the binding site of currently recognized CDK2 kinase inhibi...

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Abstract

The present invention discloses a use of astragalin as a CDK2 kinase inhibitor. A reverse targeting technology based on pharmacophore matching is used to conduct virtual screening of astragalin activetarget sites, computer simulation molecule docking and an in-vitro CDK2 kinase activity inhibition test verify discovery of a new target of the astragalin, CDK2 kinase, the astragalin has a relatively strong inhibitory effect on the CDK2 kinase, IC50 is 14.90 [mu]M, and the use of the astragalin can provide necessary research basis for biological activity mechanism of the astragalin and precise medication or combination medication for suitable disease types aiming at the corresponding targets.

Description

technical field [0001] The invention relates to the field of medicine, in particular to the new use of ascarin as a CDK2 kinase inhibitor. Background technique [0002] Cancer is one of the main causes of death for all human beings, seriously affecting people's health and quality of life. There are about 3.56 million new cancer patients in China every year, and it is estimated that by 2030, the number will reach 22 million. The occurrence and development of most cancers are related to the disorder of the cell cycle regulation mechanism, so affecting or blocking the cell cycle is an important method for treating tumors. Specifically blocking the key protein targets of tumor cells that regulate the cell cycle, thereby inhibiting the growth of tumor cells and inducing their apoptosis, is one of the current research and development hotspots for effective tumor suppression. [0003] Currently, there are three types of target proteins that have been discovered to regulate the ce...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): A61K31/7048A61P35/00
CPCA61K31/7048A61P35/00
Inventor 田洋杨扬盛军贺水莲史崇颖解静秦向东
Owner YUNNAN AGRICULTURAL UNIVERSITY
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