ORIGINAL RESEARCH article
Front. Pharmacol.
Sec. Experimental Pharmacology and Drug Discovery
Volume 16 - 2025 | doi: 10.3389/fphar.2025.1582374
Decoding the Therapeutic Mechanism of Conocarpus lancifolius in Hepatocellular Carcinoma: Network Pharmacology, Molecular Docking, and LC-MS QTOF Insights
Provisionally accepted
Poojaben M. Prajapati1*
Saumya Patel1
Rakesh M Rawal2
Komal G. Lakhani3
Rasmieh Hamid4Bharat B Maitreya1*- 1Gujarat University, Ahmedabad, India
- 2Gujarat Biotechnology University, Gandhinagar, Gujarat, India
- 3Navsari Agricultural University, Navsari, Gujarat, India
- 4Cotton Research Institute of Iran, Gorgan, Golestan, Iran
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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 Conocarpus 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 C. 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.
Keywords: C. lancifolius, LCMS QToF, molecular docking, Molecular dynamic simulation, Network Pharmacology
Received: 24 Feb 2025; Accepted: 23 May 2025.
Copyright: © 2025 Prajapati, Patel, Rawal, Lakhani, Hamid and Maitreya. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence:
Poojaben M. Prajapati, Gujarat University, Ahmedabad, India
Bharat B Maitreya, Gujarat University, Ahmedabad, India
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