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Network Pharmacology and Molecular Docking-Based Approach Revealing the Potential Anticancer Compounds and Molecular
Chakkrit Khanaree1, Ratchanon Inpan2,3,4, Weerakit Taychaworaditsakul5
1School of Traditional and Alternative Medicine, Chiang Rai Rajabhat University, Chiang Rai 57100, Thailand.
Abstract:
Colorectal cancer (CRC) remains a major cause of cancer-related morbidity and mortality worldwide, highlighting the need for safer and more effective therapeutic agents. This study investigated the potential anticancer compounds and mechanisms of Paris polyphylla against CRC using an integrated approach combining network pharmacology, molecular docking, and in vitro validation. Bioactive compounds were screened from multiple databases, and their putative targets were intersected with CRC-related genes. Protein-protein interaction and enrichment analyses were performed to identify key targets and pathways, followed by the docking of selected compounds with major hub proteins. The cytotoxic and molecular effects of P. polyphylla rhizome extract (PPRE) were then evaluated in SW480 and HCT116 cells. A total of 74 compounds were identified, of which 12 were retained for target prediction, yielding 180 overlapping genes between P. polyphylla targets and CRC-associated genes. Network analysis highlighted STAT3, EGFR, SRC, IL-6, and AKT1 as key hub targets, with enrichment in cancer-related, EGFR resistance, and PI3K-Akt pathways. Docking showed favorable binding affinities, particularly between prosapogenin A and AKT1. Experimentally, PPRE reduced CRC cell viability and downregulated STAT3, EGFR, SRC, IL-6, and AKT1 expression. These findings suggest that P. polyphylla exerts anticancer effects through the coordinated modulation of multiple oncogenic pathways in CRC.
Insights
Paris polyphylla shows potential as a colorectal cancer (CRC) treatment. Its extract (PPRE) reduced CRC cell viability by targeting key cancer pathways like STAT3 and EGFR.
Area of Science:
- Phytochemistry
- Computational Biology
- Oncology
Background:
- Colorectal cancer (CRC) presents a significant global health challenge, necessitating novel therapeutic strategies.
- Existing treatments for CRC often face limitations in efficacy and safety.
Purpose of the Study:
- To explore the anticancer potential of *Paris polyphylla* against colorectal cancer (CRC).
- To elucidate the underlying molecular mechanisms of *Paris polyphylla* using network pharmacology, molecular docking, and in vitro studies.
Main Methods:
- Screening of bioactive compounds from *Paris polyphylla* and identification of their targets against CRC-related genes.
- Network analysis to identify key targets (e.g., STAT3, EGFR, AKT1) and pathways (e.g., PI3K-Akt).
- Molecular docking simulations and in vitro validation in CRC cell lines (SW480, HCT116).
Main Results:
- Identified 74 compounds and 180 overlapping genes between *Paris polyphylla* and CRC.
- Key targets STAT3, EGFR, SRC, IL-6, and AKT1 were highlighted, with enrichment in cancer-related pathways.
- *P. polyphylla* rhizome extract (PPRE) demonstrated cytotoxicity and downregulated key oncogenic targets in CRC cells.
Conclusions:
- *Paris polyphylla* exhibits promising anticancer properties against colorectal cancer.
- The herb acts by simultaneously modulating multiple oncogenic signaling pathways crucial for CRC progression.
- This study supports *Paris polyphylla* as a potential source for developing new CRC therapeutics.
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