Application of network pharmacology, bioinformatics, computational molecular docking, and experimental validation to study the anticancer effects of oleanolic acid in oral squamous carcinoma cells
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,...
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| Language: | English |
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Sciendo
2025-03-01
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| Series: | Acta Pharmaceutica |
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| Online Access: | https://doi.org/10.2478/acph-2025-0005 |
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| author | Yin Ting Wang Hao Zou Yaqin |
| author_facet | Yin Ting Wang Hao Zou Yaqin |
| author_sort | Yin Ting |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-d59d579afeec49ac8bf78172eb503bd2 |
| institution | DOAJ |
| issn | 1846-9558 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Sciendo |
| record_format | Article |
| series | Acta Pharmaceutica |
| spelling | doaj-art-d59d579afeec49ac8bf78172eb503bd22025-08-20T03:10:17ZengSciendoActa Pharmaceutica1846-95582025-03-01751416810.2478/acph-2025-0005Application of network pharmacology, bioinformatics, computational molecular docking, and experimental validation to study the anticancer effects of oleanolic acid in oral squamous carcinoma cellsYin Ting0Wang Hao1Zou Yaqin21Department of Medicine LinfenVocational and Technical College, Linfen City, Shanxi 041000, China2Department of Stomatology Affiliated Hospital of GuangdongMedical University Zhanjiang City, Guangdong Province, 524001, China2Department of Stomatology Affiliated Hospital of GuangdongMedical University Zhanjiang City, Guangdong Province, 524001, ChinaOleanolic 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.https://doi.org/10.2478/acph-2025-0005oleanolic acidnetwork-pharmacologyapoptosisgene-ontologymolecular dockingsurvival analysis |
| spellingShingle | Yin Ting Wang Hao Zou Yaqin Application of network pharmacology, bioinformatics, computational molecular docking, and experimental validation to study the anticancer effects of oleanolic acid in oral squamous carcinoma cells Acta Pharmaceutica oleanolic acid network-pharmacology apoptosis gene-ontology molecular docking survival analysis |
| title | Application of network pharmacology, bioinformatics, computational molecular docking, and experimental validation to study the anticancer effects of oleanolic acid in oral squamous carcinoma cells |
| title_full | Application of network pharmacology, bioinformatics, computational molecular docking, and experimental validation to study the anticancer effects of oleanolic acid in oral squamous carcinoma cells |
| title_fullStr | Application of network pharmacology, bioinformatics, computational molecular docking, and experimental validation to study the anticancer effects of oleanolic acid in oral squamous carcinoma cells |
| title_full_unstemmed | Application of network pharmacology, bioinformatics, computational molecular docking, and experimental validation to study the anticancer effects of oleanolic acid in oral squamous carcinoma cells |
| title_short | Application of network pharmacology, bioinformatics, computational molecular docking, and experimental validation to study the anticancer effects of oleanolic acid in oral squamous carcinoma cells |
| title_sort | application of network pharmacology bioinformatics computational molecular docking and experimental validation to study the anticancer effects of oleanolic acid in oral squamous carcinoma cells |
| topic | oleanolic acid network-pharmacology apoptosis gene-ontology molecular docking survival analysis |
| url | https://doi.org/10.2478/acph-2025-0005 |
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