article · Antioxidants
Virtual screening of a traditional Chinese medicine database was used to identify molecules capable of inhibiting the p38 alpha mitogen-activated protein kinase (MAPK) enzyme, a target linked to liver inflammation. Four candidate compounds, chrysophanol, physcion, curcumin, and hesperidin, were identified, isolated from their natural sources, and verified using spectroscopic techniques. When tested in a hepatocellular carcinoma cell line stimulated to model inflammation, all four compounds produced dose-dependent reductions in the gene expression of tumour necrosis factor-alpha, interleukin-6, and interleukin-1beta. Further molecular docking demonstrated that these compounds bind specifically to p38 MAPK rather than other related kinases. The combined computational and cell-based findings indicate that these natural compounds have potential as targeted agents to resolve hepatic inflammation and limit progression to severe conditions such as liver cancer.
Hepatitis causes chronic liver inflammation that can eventually lead to hepatocellular carcinoma. By applying computational screening to traditional medicine libraries, natural compounds can be evaluated using modern pharmaceutical standards. Identifying candidates that selectively target inflammatory pathways offers a potential route to therapies that calm liver inflammation and minimise downstream disease progression, potentially with fewer adverse side effects.
This research could inform the development of small-molecule anti-inflammatory therapies for hepatitis and related liver disorders. The primary users would be pharmaceutical companies and drug discovery programmes seeking validated lead compounds targeting p38 MAPK. Because the evidence is limited to in silico docking and in vitro cell cultures, this work is at an early discovery stage. Extensive pre-clinical validation, including pharmacokinetics, in vivo efficacy testing, and safety profiling, is necessary before therapeutic application.
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Hepatitis is an inflammatory condition that can develop hepatocellular carcinoma. Traditional medicine has always been the pillar of medical practice. However, it became less compatible with the current understanding of the diseases and the possible treatment. Therefore, in silico tools could be utilized for building the bridge between the legacy of the past and the current medical approaches allowing access to new therapeutic discoveries. In this work, a Chinese traditional medicine database was screened using structure-based virtual screening to identify molecules that could inhibit p38 alpha mitogen-activated protein kinase (MAPK). Out of the identified compounds, four selected compounds: chrysophanol, physcion, curcumin and hesperidin were isolated from their respective sources and their structures were confirmed by spectroscopic methods. These compounds decreased the gene expression of tumor necrosis factor-alpha (TNF-α), interleukin-6 (IL-6) and interleukin-1beta (IL-1β) in lipopolysaccharide (LPS) induced inflammation in a hepatocellular carcinoma cell line (HepG2) in a dose-dependent manner. The molecular docking study revealed the specificity of these compounds towards p38 MAPK rather than other MAPKs. In conclusion, the molecular and in silico studies suggest that the isolated compounds could be a potential treatment for hepatitis by resolving inflammation controlled by MAPKs, thus limiting the development of further complications and lower side effects.
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DOI: 10.3390/antiox8090371
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