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Computer drug design method using P2Y12 as target and application thereof

A technology of P2Y12 and design method, applied in computing, special data processing applications, instruments, etc., can solve problems such as slow research progress and restrictions on the development of antithrombotic drugs

Inactive Publication Date: 2017-02-15
张崇骞
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Problems solved by technology

However, due to various objective factors such as the widespread existence of ADP in the body, researchers have made slow progress in the research on this receptor for many years.
However, the lack of information on the three-dimensional structure of the P2Y12 receptor and the recognition method of the receptor ligand has further severely restricted the development of new antithrombotic drugs.
[0006] At present, the protection period of drug patents is 20 years. If the research and development (R&D) of drugs takes 10 years, the effective market sales time of drugs is only 10 years.

Method used

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  • Computer drug design method using P2Y12 as target and application thereof
  • Computer drug design method using P2Y12 as target and application thereof
  • Computer drug design method using P2Y12 as target and application thereof

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Experimental program
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Embodiment Construction

[0027] see Figure 1 to Figure 6 Binding pockets were identified for P2Y12 using the Discovery Studio program as shown.

[0028] Load the acceptor PDB structure to display the PDB structure in cartoon mode. The main residues that small molecules interact with receptors are N191, N159, Arg93, Cys97 residues.

[0029] (2) Using Autodock software to conduct virtual screening of the small molecule database of P2Y12 inhibitors. The crystal structure after homology modeling was processed with Autodock Tools, redundant molecules were removed, molecular optimization was performed according to Autodock Vina operation rules, charges were added, and the acceptor structure was converted into pdbqt format. All compound structures were downloaded from the Chembridge database, processed with PyRx and converted into pdbqt format. A processed compound database was built. Binding pocket regions were defined and the pocket radius was defined as 5 angstroms.

[0030] (3) According to the ident...

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Abstract

The invention relates to a computer drug design method using a P2Y12 as a target and application thereof, and belongs to the technical fields of target computer-aided drug design, small molecule drug virtual screening, molecular docking and full atom molecular dynamics. The computer drug design method is a drug virtual screening design method including using the P2Y12 as the target and using a Chembridge small molecule database as a search database. The invention includes target protein spatial structure analysis, a binding pocket definition method and a structure-function relationship analysis method. The computer drug design method has been verified for many times in a drug design method of associated protein targets, and is high in success rate. The computer drug design method has been used for virtual screening of inhibitors of GPCRs.

Description

technical field [0001] The invention belongs to the field of computer-aided drug design and the field of computational biology, and in particular relates to a computer drug screening method and the application of molecular docking and molecular dynamics. [0002] technical background [0003] With the development of combinatorial chemistry and high-throughput screening, a large number of compounds and biological activity data can be obtained in a short period of time. Can a large number of lead compounds be synthesized and screened in a random manner without the need for computer-aided drug molecular design in a rational manner? In 1999, at an academic conference on high-throughput technology in Washington DC, one of the topics discussed by the participants was "How many leads from HTS?" Surprisingly, representatives from major pharmaceutical companies unanimously answered: none. The only reason is that the possible number of drug-like compounds can reach 6210. Even though ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/16
Inventor 张崇骞李保坤王绪文
Owner 张崇骞
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