Article ; Online: Study on the multitarget mechanism of alliin activating autophagy based on network pharmacology and molecular docking.
Journal of cellular and molecular medicine
2022 Volume 26, Issue 22, Page(s) 5590–5601
Abstract: Due to the rapid development of bioinformatics, network pharmacology and molecular docking approaches have been successfully applied in the investigation of mechanisms of action. Here, we combined network pharmacology and molecular docking to predict the ...
| Abstract | Due to the rapid development of bioinformatics, network pharmacology and molecular docking approaches have been successfully applied in the investigation of mechanisms of action. Here, we combined network pharmacology and molecular docking to predict the targets and reveal the molecular mechanism responsible for regulating autophagy by alliin. Based on the influence of alliin on autophagy, the targets of alliin were screened on the basis of different rules such as structural similarity by Pharmmapper, and genes associated with autophagy were collected from the GeneCards database. We focused on clarifying the biological processes and signalling pathways related to autophagy. Through the cytoHubba plug-in and a series of integrated bioinformatics analyses, the top nine hub nodes with higher degrees were obtained. And finally, through the LibDock included in Discovery Studio 2019, molecular docking method was adopted to declare the reliability of the interaction between alliin and hub targets. The results suggest that alliin-activated autophagy was possibly associated with pathways in cancer and the PI3K-AKT signalling pathway. Furthermore, the potential targets (AKT1, MAPK14, MAPK, HSPA8, EGFR, HSP90AA1, SRC HSPA1A and HSP90AB1) were swimmingly screened on the basis of this practical strategy. Molecular docking analysis indicates that alliin can bind with AKT1 and EGFR with good binding scores. This network pharmacology could be an invaluable strategy for the investigation of action mechanisms of alliin-activated autophagy. This study not only provides new and systematic insights into the underlying mechanism of alliin on autophagy, but also provides novel ideas for network approaches for autophagy-related research. |
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| MeSH term(s) | Molecular Docking Simulation ; Network Pharmacology ; Phosphatidylinositol 3-Kinases ; Reproducibility of Results ; Autophagy ; Drugs, Chinese Herbal/pharmacology ; ErbB Receptors |
| Chemical Substances | alliin (7I4L2D0E9G) ; Phosphatidylinositol 3-Kinases (EC 2.7.1.-) ; Drugs, Chinese Herbal ; ErbB Receptors (EC 2.7.10.1) |
| Language | English |
| Publishing date | 2022-10-21 |
| Publishing country | England |
| Document type | Journal Article ; Research Support, Non-U.S. Gov't |
| ZDB-ID | 2074559-X |
| ISSN | 1582-4934 ; 1582-4934 ; 1582-1838 |
| ISSN (online) | 1582-4934 |
| ISSN | 1582-4934 ; 1582-1838 |
| DOI | 10.1111/jcmm.17573 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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