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Updated: Aug 13, 2026
Preclinical Assessment of the Bioactivity of the Anticancer Coumarin OT48 by Spheroids, Colony Formation Assays, and Zebrafish Xenografts
Published on: June 26, 2018
Application of network pharmacology, bioinformatics, computational molecular docking, and experimental validation to
Ting Yin1, Hao Wang2, Yaqin Zou2
11Department of Medicine Linfen Vocational and Technical College, Linfen City, Shanxi 041000, China.
Abstract:
Oleanolic acid (OA) has demonstrated anticancer effects across various cancers, with some derivatives advancing to clinical trials. Howe ver, its precise mechanisms of action remain unclear, especially in oral squamous cell carcinoma (OSCC). This study employed network pharmacology, bioinformatics, molecular docking, dynamics simulations, and experimental validation to explore OA's anticancer effects in OSCC and elucidate its mechanism of action. OA's pharmacokinetic and physicochemical properties were assessed using SwissADME and Molsoft, revealing high oral bioavailability and GI absorption. SwissTargetPrediction and SuperPred identified protein targets, whereas GeneCards provided OSCC-related targets. A Venn diagram showed 34 overlapping targets between OA and OSCC. STRING and Cytoscape were used to construct a protein-protein interaction (PPI) network with 32 nodes and 164 edges, identifying HSP90AA1, STAT3, HSP90AB1, PI3KR1, and NFKB1 as key hub genes. Gene ontology and KEGG enrichment analyses highlighted relevant biological processes, molecular functions, and pathways. Molecular docking and dynamics simulations confirmed the strong binding of OA to hub targets. Experimental validation showed that OA inhibited cell viability and colony formation in a dose-dependent manner, induced apoptosis, and downregulated HSP90AA1, STAT3, and PI3KR1 proteins. In conclusion, this comprehensive study combining network pharmacology, bioinformatics, molecular simulations, and experimental assays provides valuable insights into OA's anticancer potential and detailed mechanism of action in OSCC.
Insights
Oleanolic acid (OA) shows anticancer promise in oral squamous cell carcinoma (OSCC) by targeting key proteins like HSP90AA1 and STAT3. This study reveals OA
Area of Science:
- Pharmacology
- Bioinformatics
- Oncology
Background:
- Oleanolic acid (OA) exhibits anticancer properties, but its mechanism in oral squamous cell carcinoma (OSCC) is not fully understood.
- Understanding OA's action in OSCC is crucial given its potential therapeutic applications.
Purpose of the Study:
- To elucidate the anticancer mechanism of action of Oleanolic acid (OA) in oral squamous cell carcinoma (OSCC).
- To identify key molecular targets and pathways affected by OA in OSCC.
Main Methods:
- Utilized network pharmacology, bioinformatics, molecular docking, and dynamics simulations.
- Integrated SwissADME, GeneCards, STRING, and Cytoscape for target identification and network construction.
- Performed experimental validation including cell viability assays, apoptosis induction, and protein level analysis.
Main Results:
- Identified 34 overlapping targets between OA and OSCC, with HSP90AA1, STAT3, HSP90AB1, PI3KR1, and NFKB1 as key hub genes.
- Confirmed strong binding of OA to hub targets via molecular docking and simulations.
- Demonstrated OA's dose-dependent inhibition of OSCC cell viability, colony formation, and induction of apoptosis, with downregulation of HSP90AA1, STAT3, and PI3KR1.
Conclusions:
- OA exhibits significant anticancer effects in OSCC through a multi-target mechanism.
- The study provides a comprehensive understanding of OA's molecular targets and pathways in OSCC.
- OA demonstrates potential as a therapeutic agent for OSCC, warranting further investigation.
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