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A screening method for anticancer drugs targeting cdk1

A technology for anticancer drugs and screening methods, which can be used in drug combinations, antitumor drugs, pharmaceutical formulations, etc., can solve the problems of low success rate and high cost, and achieve the effect of saving cost and reducing quantity

Inactive Publication Date: 2011-12-07
SHANDONG UNIV
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Problems solved by technology

[0006] Traditional drug screening methods, whether random screening or high-throughput screening, have the disadvantages of high cost and low success rate

Method used

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  • A screening method for anticancer drugs targeting cdk1
  • A screening method for anticancer drugs targeting cdk1
  • A screening method for anticancer drugs targeting cdk1

Examples

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Embodiment 1

[0050] A method for screening anticancer drugs with CDK1 as the target, the steps are as follows:

[0051]1) Acquisition of the three-dimensional structure of CDK1 protein: The three-dimensional crystal structure of CDK1 has not been reported. In order to better study this type of drug, we chose the three-dimensional structure of CDK1 (Homology modeling, molecular dynamic simulation and docking studies of cyclin dependent kinase 1, see Lei, Zhang., et al.J.Mol.Model., 2011, 17, 219); the structure was obtained from the sequence of CDK1 (see figure 2 ), using the crystal structure of CDK2 (PDB code: 3EZR) with high homology as a template, and using the ORCHESTAR program (SYBYL7.3, Tripos Inc.) to complete the construction (see image 3 );

[0052] Use SiteID (SYBYL7.3, Tripos Inc.) to determine the binding site of CDK1 and positive drug (see Figure 4 ).

[0053] 2) Construction of the small molecule database: The small molecule database in this example comes from the ZINC ...

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Abstract

The invention discloses a method for screening novel anticancer drugs targeting CDK1, comprising the following steps: 1) acquisition, analysis and processing of the three-dimensional structure of CDK1 protein; 2) construction of a small molecule database; 3) computer virtual screening System establishment; 4) Biological activity screening. At the same time, five novel lead compounds with CDK1 inhibitory activity were determined by applying the present invention. The method for screening CDK1 inhibitors involved in the present invention quickly, economically and efficiently discovers novel anti-cancer lead compounds and shortens the drug research and development cycle.

Description

technical field [0001] The present invention relates to a method for drug screening using virtual screening technology combined with in vitro biological activity detection, in particular to a method for establishing a virtual screening model and an in vitro test model for inhibitors targeting CDK1, and using the method to obtain 5 drugs with CDK1 Compounds that inhibit activity can be further developed into new anticancer drugs. Background technique [0002] Malignant tumor (also known as cancer) is a major disease that threatens human health at present, and it is also one of the diseases with the highest morbidity and mortality. Countries all over the world have invested a lot of manpower and material resources in research. However, the current clinical treatment of cancer mainly relies on cytotoxic drugs, which have disadvantages such as large toxic side effects, poor selectivity, and easy tolerance, which limit their clinical application. Therefore, the development of lo...

Claims

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Application Information

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IPC IPC(8): G06F19/12A61K31/4155A61K31/341A61K31/415A61K31/4162A61K31/454A61P35/00
Inventor 侯旭奔方浩李敏勇
Owner SHANDONG UNIV
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