Network pharmacology-based investigation of potential targets of astragalus membranaceous-angelica sinensis compound acting on diabetic nephropathy

Abstract

To explore the mechanism of the Astragalus membranaceous (AM)-Angelica sinensis (AS) compound in the treatment of diabetic nephropathy (DN) we used network pharmacology and molecular docking. Screen the components and targets of the AM-AS compound in the TCMSP and the BATMAN-TCM, and establish a component-target interaction network by Cytoscape 3.7.2. After searching relevant targets of DN in related databases, the common targets of the AM-AS compound and DN were obtained by comparison. Gene ontology (GO) analysis and Kyoto Encyclopedia of Gene and Genome (KEGG) pathway enrichment analysis were performed through David database. Molecular docking was performed by PyMoL2.3.0 and AutoDock Vina software. After screening, 142 main targets of the AM-AS compound in the treatment of DN have been identified. Target network was established and the topology of PPI network was analyzed. KEGG pathway enrichment analysis shows that these targets are related to apoptosis, oxidative stress, inflammation, insulin resistance, etc. Molecular docking shows that the target proteins have good combinations with the main active components of the AM-AS compound. AM-AS compound may treat DN by acting on VEGFA, TP53, IL-6, TNF, MARK1, etc., and regulate apoptosis, oxidative stress, inflammation, glucose, and lipid metabolism processes. The in vivo study results suggest that AM-AS compound can significantly reduce the FBG level of diabetic rats, increase the level of INS, improve renal functions, reduce urinary proteins, inhibit glycogen deposition, granulocyte infiltration and collagen fiber proliferation in renal tissue, and restrain the progress of DN. In vivo study combined with network pharmacology and molecular docking methods provides new ideas for the pathogenesis and treatments of DN.

Integrating experimental model, LC-MS/MS chemical analysis, and systems biology approach to investigate the possible antidiabetic effect and mechanisms of Matricaria aurea (Golden Chamomile) in type 2 diabetes mellitus

“…The docking score values determine the binding potential or affinity of drugs to their targets, as well as the stability of conformations. A docking score value of less than −7 indicates strong binding activity, values between −5 and −7 demonstrate good binding activity, and values in the range of −4.25 to −5 signify a certain binding activity ( Dong et al, 2021 ). Out of 40 core targets, we selected 11 proteins involved in different mechanisms to perform docking with the top 21 MA compounds (with ≥40) in terms of degree.…”

The Molecular Mechanisms of Panax ginseng in Treating Type 2 Diabetes Mellitus: Network Pharmacology Analysis and Molecular Docking Validation

“…e primary pathogenesis of "Xiaoke" is spleen deficiency, the root pathogen is a lack of Qi spirit, and blood stasis is implicated during the entire course of diabetes. In clinical treatment, P. ginseng, a Qi-tonifying herb, is used in combination with other T2DM treating herbs, such as "white tiger plus ginseng," to invigorate the Qi [27,28]. e antihyperglycemic effect of P. ginseng has also been demonstrated by previous in vitro, in vivo, and clinical trial studies [6].…”

Therapeutic Mechanism and Key Active Ingredients of Shenfu Injection in Sepsis: A Network Pharmacology and Molecular Docking Approach

“…We docked the core targets IL2 (PDB ID : 1M48), BCHE (PDB ID : 6EQP), AKT1 (PDB ID : 3OS5), and LGALS3 (PDB ID : 6Q17) with the key active ingredients; the lower the binding energy, the better the combination of the two. Studies have shown that affinity lower than −4.25 kcal/mol hasa certain binding force, the affinity lower than −5.0 kcal/mol has a good binding force, and the affinity lower than −7.0 kcal/mol has a strong binding force [40,41]. e results showed that all key active ingredients had a good binding ability to the core targets (Table 1).…”