Method for analyzing action mechanism of radix astragali-glossy privet fruit for treating immunodeficiency disease based on network pharmacology and molecular docking
A network pharmacology and molecular docking technology, applied in medical preparations containing active ingredients, for analyzing two-dimensional or three-dimensional molecular structures, pharmaceutical formulations, etc., can solve the problem of unclear specific mechanisms for treating IDD
Pending Publication Date: 2022-01-11
WUHAN POLYTECHNIC UNIVERSITY
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Astragalus-Ligustrum lucidum contains active ingredients such as flavonoids, polysaccharides, saponins, triterpenes, and iridoids, which have many regulatory functions on the immune system, can enhance humoral immunity and cellular immunity, and have a great role in the treatment of IDD. Potential, but the specific mechanism of Astragalus and Ligustrum lucidum in the treatment of IDD has not yet been clarified
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Embodiment 1
[0033] 1.1 Screening of active components of Astragalus-Ligustrum lucidum
[0034] Collect the chemical components in Astragalus-Ligustrum lucidum in the TCM system pharmacology database and analysis platform TCMSP database, and use OB≥30%, DL≥0.18 (OB: oral bioavailability, DL: drug-like properties) as the standard to collect active compounds, At the same time, relevant literature was searched to supplement the ingredients that were not selected but had relevant active research, so as to establish the active ingredient database of Astragalus-Ligustrum lucidum.
[0035] 1.2 Active ingredient target prediction and disease target collection
[0036] Each active ingredient.mol2 format file is derived from the TCMSP database, and then converted into a SMILES file. For compounds not retrieved from the TCMSP database, download the SDF file from the PubChem database, and then upload the SMILES or SDF file of each active ingredient to the SwissTagertPrediction database to predict the ...
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The invention belongs to the field of biomedicine, and relates to a method for analyzing an action mechanism of radix astragali-glossy privet fruit for treating immunodeficiency disease based on network pharmacology and molecular docking. The invention explores the action mechanism of astragalus membranaceus-glossy privet fruit for treating immunodeficiency disease (IDD) by utilizing network pharmacology and a molecular docking technology. The method comprises the following steps: comprehensively utilizing an online database to collect chemical components of astragalus membranaceus-glossy privet fruit and IDD treatment targets, and constructing a compound-target-disease and protein interaction network of astragalus membranaceus-glossy privet fruit for treating IDD; carrying out gene ontology (GO) annotation and KEGG pathway enrichment analysis of potential targets on the basis of a DAVID database and a ClueGo plug-in; and carrying out molecular docking on the active component and the potential target spot by adopting Vina software to verify the binding activity. Results show that the radix astragali-glossy privet fruit synergistically acts on different targets through multiple active components, the effect of adjuvant treatment of IDD is achieved in multiple ways, and reference can be provided for development of corresponding dietary supplements.
Description
technical field [0001] The invention belongs to the field of biomedicine, and specifically relates to a method for analyzing the mechanism of action of Astragalus-Ligustrum lucidum in treating immunodeficiency diseases based on network pharmacology and molecular docking. Background technique [0002] Immunodeficiency Disease (Immunodeficiency Disease, IDD) is a disease in which the immune system is damaged due to genetic or acquired factors, manifested as a disease of low immunity, which can greatly increase the probability of infection, tumor and other malignant diseases in patients. Primary immunodeficiency disease caused by genetic factors is mainly caused by gene mutations, including more than 400 gene defects or mutations such as STAT1, RAC2, and IL6R. Acquired immunodeficiency diseases are mostly caused by viruses, malignant tumors, infections and other acquired factors, such as temporary or permanent damage to immune function, such as AIDS. The current treatment meth...
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IPC IPC(8): G16B15/30G16B50/00A61K36/638A61P37/04
CPCG16B15/30G16B50/00A61K36/481A61K36/638A61P37/04A61K2300/00
Inventor 王丽梅王宏勋易阳侯温甫艾有伟闵婷赵志恒
Owner WUHAN POLYTECHNIC UNIVERSITY
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