In Silico Investigation of Syzygium cumini Phytoconstituents Against Pancreatic Cancer Using Network Pharmacology and Molecular Docking
TL;DR
The study provides a scientific basis for the development of novel plant-derived therapeutic agents and highlights the importance of network pharmacology and molecular docking approaches in modern drug discovery research against pancreatic cancer.
Abstract
Background - The present study focuses on the investigation of the therapeutic potential of Syzygium cumini phytoconstituents against pancreatic cancer using integrated network pharmacology and molecular docking approaches. Syzygium cumini, commonly known as jamun, is a medicinal plant widely recognized for its rich phytochemical composition and diverse pharmacological activities including antioxidant, anti-inflammatory, antidiabetic, and anticancer properties. Several bioactive compounds present in the plant have shown promising effects against various cancer-related pathways and molecular targets. Methods - Bioactive phytoconstituents of Syzygium cumini were identified using phytochemical and bioinformatics databases including imppat and pubchem. Drug-likeness, pharmacokinetic, and toxicity properties were evaluated through ADMET analysis. Potential pancreatic cancer-associated targets were retrieved using Genecards, UniProt, Swiss target prediction databases. Network pharmacology analysis was performed to identify compound-target interactions, protein-protein interaction networks, hub genes, and significant signaling pathways using string and Cytoscape software. Furthermore, molecular docking studies were carried out to evaluate the binding affinity and protein-ligand interaction profiles of selected phytoconstituents with major pancreatic cancer target proteins. Results - The integrated computational analysis revealed significant interactions between selected phytoconstituents and pancreatic cancer-associated target proteins. Several compounds demonstrated favorable drug-likeness properties, strong binding affinity, and stable molecular interactions with key proteins involved in cancer progression, apoptosis, inflammation, and cell proliferation. Network pharmacology findings indicated the involvement of multiple signaling pathways associated with pancreatic carcinogenesis. Conclusions - Based on the obtained results, syzygium cumini phytoconstituents exhibited promising anticancer potential against pancreatic cancer through multi-target mechanisms. The study provides a scientific basis for the development of novel plant-derived therapeutic agents and highlights the importance of network pharmacology and molecular docking approaches in modern drug discovery research against pancreatic cancer.