Application of network pharmacology in the study of mechanism of Chinese medicine in the treatment of ulcerative colitis: A review

Zheng, Shihao; Xue, Tianyu; Wang, Bin; Guo, Haolin; Liu, Qiquan

doi:10.3389/fbinf.2022.928116

Cited by 13 publications

(5 citation statements)

References 56 publications

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“…The objective of this study was to stimulate an intellectually stimulating discussion on the potential use of Propolis for the management of COVID-19, employing modern advancements in computer-assisted drug design, namely network pharmacology [19]. Network pharmacology is a discipline that falls under systems biology theory, incorporating many approaches like high-throughput omics data analysis, computer virtual computing, and network database retrieval [20]. Systematic biological network analysis is a prevalent strategy in modern-day research [21].…”

Section: Introductionmentioning

confidence: 99%

Exploring Therapeutic Potential of Nutraceutical Compounds from Propolis on MAPK1 Protein Using Bioinformatics Approaches as Anti-Coronavirus Disease 2019 (COVID-19)

Siregar,

Kustiawan,

Sari

et al. 2024

BIO Web Conf.

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This study explores the potential of propolis, a natural substance, as a gene therapy for treating COVID-19. Despite the advent of COVID-19 vaccines, their side effects pose new health challenges. Utilizing network pharmacology, this research identifies propolis compounds through various databases and assesses their ability to target proteins associated with COVID-19. MAPK1 emerges as a potential therapeutic target, and molecular docking reveals Broussoflavonol F, Glyasperin A, and Sulabiroins as promising compounds with strong binding affinities, i.e.,- 9.0, -9.0, and -8.8 kcal/mol, respectively, exceeding the native ligand (-7.2 kcal/mol). Molecular Dynamics displays stable complex behavior, with backbone RMSD values consistently below 4 Angstroms and RMSF simulations showing minimal fluctuations within ±2 Angstroms error. Moreover, MM-PBSA analysis further supports the strong binding of Broussoflavonol F, Glyasperin A, and Sulabiroins A, with relative binding energies of -122.82±89.65, 131.48±95.39, and -155.97±111,37 kJ/mol, respectively. These results indicate that propolis has potential as an anti-COVID-19 agent, primarily through inhibiting the MAPK1 pathway. However, further research is needed to validate these results and develop practical applications for COVID-19 therapy. This study underscores the significance of network pharmacology and computational models in understanding propolis mechanisms, offering potential directions for future research and treatment strategies against COVID-19.

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Section: Introductionmentioning

confidence: 99%

Exploring Therapeutic Potential of Nutraceutical Compounds from Propolis on MAPK1 Protein Using Bioinformatics Approaches as Anti-Coronavirus Disease 2019 (COVID-19)

Siregar,

Kustiawan,

Sari

et al. 2024

BIO Web Conf.

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“…Significantly, network pharmacology effectively highlights essential compounds found in traditional medicine and anticipates their potential mechanisms through visual representations of the “drug–target–disease” network composition. Nowadays, the application spectrum of network pharmacology is expanding and includes exploring the basic pharmacological effects of drugs on diseases and their mechanisms such as the application of traditional Chinese medicine [ 20 ].…”

Section: Introductionmentioning

confidence: 99%

Anti-Melanogenic Activity of Ethanolic Extract from Garcinia atroviridis Fruits Using In Vitro Experiments, Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation

Tedasen,

Chiabchalard,

Tencomnao

et al. 2024

Antioxidants

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Melanin, the pigment responsible for human skin color, increases susceptibility to UV radiation, leading to excessive melanin production and hyperpigmentation disorders. This study investigated the ethanolic extract of Garcinia atroviridis fruits for its phenolic and flavonoid contents, antioxidant activity, and impact on melanogenesis pathways using qRT-PCR and Western blot analysis. Utilizing network pharmacology, molecular docking, and dynamics simulations, researchers explored G. atroviridis fruit extract’s active compounds, targets, and pharmacological effects on hyperpigmentation. G. atroviridis fruit extract exhibited antioxidant properties, scavenging DPPH• and ABTS•+ radicals radicals and chelating copper. It inhibited cellular tyrosinase activity and melanin content in stimulated B16F10 cells, downregulating TYR, TRP-1, phosphorylated CREB, CREB, and MITF proteins along with transcription levels of MITF, TYR, and TRP-2. LC-MS analysis identified thirty-three metabolites, with seventeen compounds selected for further investigation. Network pharmacology revealed 41 hyperpigmentation-associated genes and identified significant GO terms and KEGG pathways, including cancer-related pathways. Kaempferol-3-O-α-L-rhamnoside exhibited high binding affinity against MAPK3/ERK1, potentially regulating melanogenesis by inhibiting tyrosinase activity. Stable ligand–protein interactions in molecular dynamics simulations supported these findings. Overall, this study suggests that the ethanolic extract of G. atroviridis fruits possesses significant antioxidant, tyrosinase inhibitory, and anti-melanogenic properties mediated through key molecular targets and pathways.

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“…Major characterization of UC is the relapsing and remitting inflammation in the intestinal mucosa which usually begins in the rectum and extends proximally throughout the colon continuously 2 . Inappropriate treatment of the inflammation in UC may cause prolonged bowel damage, eventually leading to higher risks of hospitalizations, surgeries, and even colorectal cancer 3 . Currently, drugs used in UC therapies mainly include aminosalicylic acid, glucocorticoids, immunosuppressants, and biological products 4 .…”

Section: Introductionmentioning

confidence: 99%

Daphnetin attenuates intestinal inflammation, oxidative stress, and apoptosis in ulcerative colitis via inhibiting REG3A‐dependent JAK2/STAT3 signaling pathway

Liu

2023

Environmental Toxicology

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Daphnetin is a natural coumarin compound with anti‐inflammatory, anti‐oxidant, and anti‐apoptotic effects, which has been previously demonstrated to ameliorate DSS‐induced ulcerative colitis (UC). However, the molecular mechanism involved in the daphnetin‐mediated pathological process of UC remains unclarified. The current study used DSS‐induced mice and LPS‐challenged Caco‐2 cells as UC models. Bodyweight, disease activity index (DAI) score, and colon length were used to evaluate the severity of colitis. The histological changes in colon tissues were observed using H&E and PAS staining. Protein levels were detected by western blot. The malondialdehyde (MDA) and superoxide dismutase (SOD) activities were used to assess oxidative stress. Inflammatory responses were evaluated by detecting the levels of inflammatory cytokines (IFN‐r, IL‐1β, IL‐6, and TNF‐α) using flow cytometry. CCK‐8 and TUNEL assay were employed to determine cell growth and cell death, respectively. The results showed that daphnetin could ameliorate the severity of colitis and attenuate the damage to intestinal structure in DSS‐induced mice. Compared with the DSS group, the expression of ZO‐1, occludin, and anti‐apoptotic protein (BCL‐2) was increased while the level of pro‐apoptotic proteins (Bax and cleaved caspase 3) was decreased in DSS + daphnetin group. The activity of MDA and SOD, as well as the levels of inflammatory cytokines were substantially suppressed by daphnetin. In consistency, in vitro assays indicated that daphnetin protected Caco‐2 cells from LPS‐stimulated viability impairment, apoptosis, oxidative stress, and inflammation. Furthermore, daphnetin suppressed the activity of JAK2/STAT signaling in LPS‐induced Caco‐2 cells in a REG3A‐dependent manner. REG3A overexpression abated the ameliorative effects of daphnetin while JAK2/STAT signaling inhibition functioned synergically with daphnetin in LPS‐stimulated Caco‐2 cells. Collectively, this study deepened the understanding of the therapeutic effects of daphnetin on UC and uncovered for the first time that daphnetin functioned through REG3A‐activated JAK2/STAT3 signaling in UC, which may provide novel insights for the treatment of UC.

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Application of network pharmacology in the study of mechanism of Chinese medicine in the treatment of ulcerative colitis: A review

Cited by 13 publications

References 56 publications

Exploring Therapeutic Potential of Nutraceutical Compounds from Propolis on MAPK1 Protein Using Bioinformatics Approaches as Anti-Coronavirus Disease 2019 (COVID-19)

Exploring Therapeutic Potential of Nutraceutical Compounds from Propolis on MAPK1 Protein Using Bioinformatics Approaches as Anti-Coronavirus Disease 2019 (COVID-19)

Anti-Melanogenic Activity of Ethanolic Extract from Garcinia atroviridis Fruits Using In Vitro Experiments, Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation

Daphnetin attenuates intestinal inflammation, oxidative stress, and apoptosis in ulcerative colitis via inhibiting REG3A‐dependent JAK2/STAT3 signaling pathway

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