Decoding the therapeutic mechanism of Conocarpus lancifolius in hepatocellular carcinoma: network pharmacology, molecular docking, and LC-MS QTOF insights
Hepatocellular carcinoma is a multifaceted and lethal malignancy, ranking third in cancer-related mortality and sixth in worldwide incidence. This study aimed to utilize LCMS-QTOF analysis to identify the phytoconstituents of C. lancifolius across three distinct seasons. The study also sought to elu...
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Frontiers Media S.A.
2025-06-01
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| Series: | Frontiers in Pharmacology |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fphar.2025.1582374/full |
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| author | Poojaben M. Prajapati Saumya K. Patel Rakesh M. Rawal Komal G. Lakhani Komal G. Lakhani Rasmieh Hamid Bharat B. Maitreya |
| author_facet | Poojaben M. Prajapati Saumya K. Patel Rakesh M. Rawal Komal G. Lakhani Komal G. Lakhani Rasmieh Hamid Bharat B. Maitreya |
| author_sort | Poojaben M. Prajapati |
| collection | DOAJ |
| description | Hepatocellular carcinoma is a multifaceted and lethal malignancy, ranking third in cancer-related mortality and sixth in worldwide incidence. This study aimed to utilize LCMS-QTOF analysis to identify the phytoconstituents of C. lancifolius across three distinct seasons. The study also sought to elucidate the multi-layered mechanism of action against hepatocellular carcinoma using network pharmacology analysis, molecular docking, and molecular dynamics simulation. A total of 352 phytoconstituents were identified in the extract of Conocarpus lancifolius, of which 154 compounds were chosen for subsequent in silico analysis. Network construction and Gene Ontology (GO) enrichment analysis were performed using ShinyGo and the KEGG database, while Cytoscape 3.10.2 was employed for network visualization and analysis. Molecular docking analyses were conducted using YASARA software, and the highest-scoring compounds and targets underwent 100 ns molecular dynamics simulations via Schrödinger Desmond. CytoHubba identified ten key hub genes, including CASP3, STAT3, and EGFR. GO and KEGG analyses revealed significant biological processes, molecular functions, cellular components, and pathways, including PPAR signaling, thyroid cancer, and prolactin pathways. Notably, phytochemicals from C. lancifolius, particularly Alnusiin, Egrosine, and Yessotoxin, exhibited strong binding affinities with CASP3 and STAT3. The structural stability of Alnusiin in complex with these target proteins was confirmed through molecular dynamics simulation, indicating its potential as a promising anti-HCC agent. This study integrates network pharmacology, molecular docking, and molecular dynamics simulations to characterize the bioactive compounds in C. lancifolius and elucidate a plausible mechanism for its therapeutic action against hepatocellular carcinoma. |
| format | Article |
| id | doaj-art-a24e123f58c645c2bcaca96a4588c66f |
| institution | OA Journals |
| issn | 1663-9812 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Pharmacology |
| spelling | doaj-art-a24e123f58c645c2bcaca96a4588c66f2025-08-20T02:07:12ZengFrontiers Media S.A.Frontiers in Pharmacology1663-98122025-06-011610.3389/fphar.2025.15823741582374Decoding the therapeutic mechanism of Conocarpus lancifolius in hepatocellular carcinoma: network pharmacology, molecular docking, and LC-MS QTOF insightsPoojaben M. Prajapati0Saumya K. Patel1Rakesh M. Rawal2Komal G. Lakhani3Komal G. Lakhani4Rasmieh Hamid5Bharat B. Maitreya6Department of Botany, Bioinformatics and Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad, Gujarat, IndiaDepartment of Botany, Bioinformatics and Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad, Gujarat, IndiaDepartment of Medical Biotechnology, Gujarat Biotechnology University, Gandhinagar, Gujarat, IndiaDepartment of Biotechnology, College of Agriculture, Junagadh Agricultural University, Junagadh, Gujarat, IndiaHawkesbury Institute for the Environment (HIE) at Western Sydney University (WSU), Richmond, NSW, AustraliaDepartment of Plant Breeding, Cotton Research Institute of Iran (CRII), Agricultural Research, Education, and Extension Organization (AREEO), Gorgan, IranDepartment of Botany, Bioinformatics and Climate Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad, Gujarat, IndiaHepatocellular carcinoma is a multifaceted and lethal malignancy, ranking third in cancer-related mortality and sixth in worldwide incidence. This study aimed to utilize LCMS-QTOF analysis to identify the phytoconstituents of C. lancifolius across three distinct seasons. The study also sought to elucidate the multi-layered mechanism of action against hepatocellular carcinoma using network pharmacology analysis, molecular docking, and molecular dynamics simulation. A total of 352 phytoconstituents were identified in the extract of Conocarpus lancifolius, of which 154 compounds were chosen for subsequent in silico analysis. Network construction and Gene Ontology (GO) enrichment analysis were performed using ShinyGo and the KEGG database, while Cytoscape 3.10.2 was employed for network visualization and analysis. Molecular docking analyses were conducted using YASARA software, and the highest-scoring compounds and targets underwent 100 ns molecular dynamics simulations via Schrödinger Desmond. CytoHubba identified ten key hub genes, including CASP3, STAT3, and EGFR. GO and KEGG analyses revealed significant biological processes, molecular functions, cellular components, and pathways, including PPAR signaling, thyroid cancer, and prolactin pathways. Notably, phytochemicals from C. lancifolius, particularly Alnusiin, Egrosine, and Yessotoxin, exhibited strong binding affinities with CASP3 and STAT3. The structural stability of Alnusiin in complex with these target proteins was confirmed through molecular dynamics simulation, indicating its potential as a promising anti-HCC agent. This study integrates network pharmacology, molecular docking, and molecular dynamics simulations to characterize the bioactive compounds in C. lancifolius and elucidate a plausible mechanism for its therapeutic action against hepatocellular carcinoma.https://www.frontiersin.org/articles/10.3389/fphar.2025.1582374/fullC. lancifoliusLCMS QToFmolecular dockingmolecular dynamic simulationnetwork pharmacology |
| spellingShingle | Poojaben M. Prajapati Saumya K. Patel Rakesh M. Rawal Komal G. Lakhani Komal G. Lakhani Rasmieh Hamid Bharat B. Maitreya Decoding the therapeutic mechanism of Conocarpus lancifolius in hepatocellular carcinoma: network pharmacology, molecular docking, and LC-MS QTOF insights Frontiers in Pharmacology C. lancifolius LCMS QToF molecular docking molecular dynamic simulation network pharmacology |
| title | Decoding the therapeutic mechanism of Conocarpus lancifolius in hepatocellular carcinoma: network pharmacology, molecular docking, and LC-MS QTOF insights |
| title_full | Decoding the therapeutic mechanism of Conocarpus lancifolius in hepatocellular carcinoma: network pharmacology, molecular docking, and LC-MS QTOF insights |
| title_fullStr | Decoding the therapeutic mechanism of Conocarpus lancifolius in hepatocellular carcinoma: network pharmacology, molecular docking, and LC-MS QTOF insights |
| title_full_unstemmed | Decoding the therapeutic mechanism of Conocarpus lancifolius in hepatocellular carcinoma: network pharmacology, molecular docking, and LC-MS QTOF insights |
| title_short | Decoding the therapeutic mechanism of Conocarpus lancifolius in hepatocellular carcinoma: network pharmacology, molecular docking, and LC-MS QTOF insights |
| title_sort | decoding the therapeutic mechanism of conocarpus lancifolius in hepatocellular carcinoma network pharmacology molecular docking and lc ms qtof insights |
| topic | C. lancifolius LCMS QToF molecular docking molecular dynamic simulation network pharmacology |
| url | https://www.frontiersin.org/articles/10.3389/fphar.2025.1582374/full |
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