Network Pharmacology and Molecular Docking for Natural Product-Based Therapies in Gallbladder and Biliary Tract Cancers: Workflows, Pitfalls, and Translational Opportunities.

Authors

Sushant S Das, Rajni Rathore, Harsimranjit Singh, Shalika Sharma, M Ramkumar

Published in

Cureus. Volume 18. Issue 6. Pages e110851. Epub Jun 14, 2026.

Abstract

Gallbladder cancer (GBC) and other biliary tract cancers (BTCs) are aggressive hepatobiliary malignancies with limited pharmacological treatment options and a poor prognosis. Even with platinum-gemcitabine regimens and selected targeted or immunotherapies, most patients experience only transient benefits, highlighting the need for new mechanistic approaches. Natural products, ranging from purified phytochemicals to complex traditional formulations, act on several key processes involved in gallbladder carcinogenesis, including chronic inflammation, epithelial-mesenchymal transition, apoptosis, and DNA damage responses. These multi-target effects are difficult to capture using reductionist approaches that focus on single receptors or pathways. Network pharmacology and molecular docking have therefore emerged as valuable in silico tools for understanding this complexity. By integrating compound-target predictions, protein-protein interaction networks, and pathway enrichment analyses with structural models of ligand-target binding, these approaches can generate pharmacological hypotheses, prioritize targets for validation, and suggest rational combinations with standard systemic therapies. However, their application to gallbladder and biliary tract cancers remains limited and methodologically heterogeneous. In this narrative review, we summarize current preclinical evidence, outline standard workflows, critically examine common pitfalls, and propose a best-practice workflow and reporting checklist. We also discuss how in silico methods can be integrated into experimental and clinical pharmacology to support the mechanism-driven development of natural product-based therapies in hepatobiliary oncology.

PMID:
42460190
Bibliographic data and abstract were imported from PubMed on 16 Jul 2026.

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