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Drug screening method

A screening method and drug technology, which can be applied in the fields of instrumentation, calculation, electrical and digital data processing, etc., can solve the problems of investing a lot of money, time-consuming, harmful chemical environmental pollution, etc.

Active Publication Date: 2013-09-11
司宏宗
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] Therefore, the existing technology is time-consuming, requires a large amount of investment, and will also produce a large number of harmful chemical environmental pollutants. Using the method of computer-aided drug design can not only improve work efficiency, save money, but also greatly improve drug research and development. Targeted, high success rate, so need to improve

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Embodiment 1

[0030] like figure 1 As shown, the known drug can be natural resveratrol, which is a natural active ingredient. People have conducted extensive research on its natural resources. At present, resveratrol has been found in at least 72 species of plants belonging to 21 families and 31 genera, such as: Vitis genus of Vitis genus, Snake grape genus, Arachis genus of Fabaceae, Cassia, Sophora genus, Veratrum in Liliaceae, Eucalyptus in Liliaceae, Polygonum in Polygonaceae, etc. Many plants containing resveratrol are common medicinal plants, such as cassia, hellebore, knotweed, etc., and some are food, such as grapes. Natural resveratrol can also be distributed and biosynthesized in plants in the form of glycosides. The content of resveratrol in grape skin is the highest, which is 50-100μg / g. The brewing method has a particularly significant impact on the resveratrol content in wine.

[0031]In the 1990s, Chinese scientific and technological workers continued to deepen their res...

Embodiment 2

[0080] On the basis of the above embodiments, a drug screening method, which includes the following steps:

[0081] Step A: screening PPAR receptors and establishing a PPAR receptor action model;

[0082] Step B: building a compound database;

[0083] Step C: Evaluate the druggability, LogP, LogS, mutagenicity, tumorigenicity, irritation, reproductive toxicity and water solubility of the compounds in the database, and establish two-dimensional and three-dimensional compound databases;

[0084] Step D: Structurally modifying the compounds in the two-dimensional and three-dimensional compound databases to obtain a large number of new molecular structure compounds;

[0085] Step E: Calculate the new molecular structure compound, and screen out the compound that can bind to the PPAR receptor protein, has high biological activity, and is ideal for each index evaluation of ADMET;

[0086] Step F: verifying the compound by molecular dynamics method, and selecting molecules;

[008...

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Abstract

A drug screening method includes the steps: A, screening PPARs (peroxisome proliferator-activated receptors) and building a PPAR action model; B, building a compound database; C, evaluating druggability, LogP, LogS, mutagenicity, tumorigenicity, irritation, reproductive toxicity and water solubility of compounds in the database, and building two-dimensional and three-dimensional compound databases; D, performing structural modification on compounds in the two-dimensional and three-dimensional compound databases; E, performing docking computation on novel molecular structural compounds, and screening; F, verifying the compounds by the aid of a molecular dynamics method, and selecting and determining molecules; and G, obtaining ADMET (absorption, distribution, metabolism, excretion and toxicity) properties of the verified compounds obtained by computation so as to obtain target compounds finally. By the scheme, structures of the compounds are further optimized while structure-function relationship of the compounds is researched, and novel leading compounds with medicinal value are sought.

Description

technical field [0001] The invention belongs to the fields of drug design and drug screening, and in particular relates to a drug screening method and a new molecular structure for screening. Background technique [0002] In the past 20 years, the incidence of type 2 diabetes has increased rapidly. At present, there are more than 20 million diabetic patients in China, and nearly 20 million people with impaired glucose tolerance. It is estimated that by 2025, the number of patients with type Ⅱ diabetes worldwide will reach 333 million, while the number of diabetic patients in my country will reach 60 million. Diabetes patients in my country are mainly type Ⅱ, accounting for more than 93% of the total number of patients. Metabolic disorders in type 2 diabetes include insulin resistance in peripheral tissues, increased glucose production in the liver and dysfunction of pancreatic β cells. The core link in the pathogenesis of type 2 diabetes is that all patients have impaired β...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/16
Inventor 司宏宗
Owner 司宏宗
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