Network Pharmacology and Molecular Docking of Taxus Wallichiana Compounds for Colorectal Cancer Intervention

Colorectal cancer remains a prevalent and life-threatening disease worldwide, emphasizing the need for innovative therapeutic approaches. This study utilized a combination of network pharmacology and molecular docking to examine natural bioactive compounds from Taxus wallichiana, including Eugenol, 2-Pentylfuran, Anethole, Levomenol, and (-)-Globulol. These compounds show promise in modulating key targets related to colorectal cancer (CRC), such as NFKB1, MAPK1, and TP53. The bioactive compounds from T. wallichiana were screened based on their drug-likeness and ADME (Absorption, Distribution, Metabolism, and Excretion) characteristics. Protein targets were predicted using Super-PRED and mapped with STRING, while genes associated with colorectal cancer were sourced from Gene Cards. Overlapping targets were studied using STRING and Cytoscape for protein-protein interaction (PPI) network analysis and hub gene identification, respectively. Molecular docking was performed with CB-Dock2 to assess the binding interactions between key proteins and bioactive molecules. To validate the drug-target interactions, three out of five hub genes were shortlisted based on their MCC (Mean Correlation Coefficient) scores: NFKB1, TP53, and MAPK1. The findings indicated that Levomenol and (-)-Globulol displayed the strongest binding affinities with MAPK1 and TP53, suggesting they could interfere in pathways linked to tumor progression. Eugenol and Anethole showed moderate binding to these proteins, while 2-Pentylfuran exhibited weak binding. Targeting NFKB1 could be beneficial in reducing chronic inflammation and metastasis. Inhibition of MAPK1 may suppress tumor growth and progression, while restoring TP53 function is crucial for boosting antitumor activity by preventing uncontrolled cell proliferation. In summary, this study suggests that these natural compounds have therapeutic potential for the treatment of colorectal cancer and warrant further experimental validation and clinical exploration.