2023
DOI: 10.1016/j.compbiomed.2023.107007
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Network pharmacology and molecular docking combined with widely targeted metabolomics to elucidate the potential compounds and targets of Euphorbia helioscopia seeds for the treatment of pulmonary fibrosis

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Cited by 16 publications
(4 citation statements)
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“…The components were molecularly docked using AutoDockTools1.5.7, and the results between ligand small molecules and receptor proteins were as follows: A docking binding energy of less than −5.0 kcal/mol indicates good binding activity, and less than −7.0 kcal/mol implies high binding activity. [15,16] With binding energies of below −7.0 kcal/mol, all 5 of the primary ingredients demonstrated an exceptionally high binding affinity for MAPK3, showing the drug’s potent affinity for the target. The particular docking outcomes are displayed in Figure 6.…”
Section: Resultsmentioning
confidence: 99%
“…The components were molecularly docked using AutoDockTools1.5.7, and the results between ligand small molecules and receptor proteins were as follows: A docking binding energy of less than −5.0 kcal/mol indicates good binding activity, and less than −7.0 kcal/mol implies high binding activity. [15,16] With binding energies of below −7.0 kcal/mol, all 5 of the primary ingredients demonstrated an exceptionally high binding affinity for MAPK3, showing the drug’s potent affinity for the target. The particular docking outcomes are displayed in Figure 6.…”
Section: Resultsmentioning
confidence: 99%
“…Molecular docking technology is a commonly used tool in computer aided drug design. It is frequently used to investigate the areas of interaction between small molecules and macromolecules, which helps to identify the lead compound with the greatest activity and to gather proof for the optimization of its structural design 56 . Intersecting targets, which were the intersection between the targets of cardiomyocytes ferroptosis and the targets of DAPA treatment for DIR, were subjected to molecular docking with TMAO produced by different gut microbiota.…”
Section: Discussionmentioning
confidence: 99%
“…This method holds significant value, particularly in elucidating the complex compositions of traditional Chinese medicine ( Awasthi et al, 2018 ). Network pharmacology is a technique that establishes associations between drugs and diseases by constructing intricate networks, offering insights into the potential mechanism of action of these medications ( Wang et al, 2021 ; Ko et al, 2022 ; Noor et al, 2022 ; Liu et al, 2023 ). The integration of network pharmacology and molecular docking analyses emerges as an important approach for exploring key compounds and targets intricate relationships.…”
Section: Introductionmentioning
confidence: 99%