Network pharmacology and docking of polyherbal formulation for cancer chemoprevention

Herbal agents used in traditional medicine — notably Curcuma longa (turmeric), Withania somnifera (ashwagandha) and Ocimum spp. (tulsi/basil) — contain bioactive phytochemicals that modulate signaling networks relevant to carcinogenesis. We performed an integrative network-pharmacology analysis (active compound collection → target prediction → PPI network → GO/KEGG enrichment) and surveyed published molecular-docking studies to evaluate mechanisms that underlie chemopreventive potential. Prominent phytochemicals (curcumin and analogues; withaferin A and other withanolides; eugenol, rosmarinic/ursolic-type compounds) mapped to cancer-related proteins and hubs including AKT1, TP53, EGFR, MAPK family members, NF-κB and VEGFA, and the enriched pathways included PI3K-AKT, MAPK, apoptosis and NF-κB signaling. Published docking and in-silico reports indicate favorable binding of these phytoconstituents to multiple oncogenic targets, supporting a multi-target chemopreventive hypothesis. We provide a reproducible docking protocol (AutoDock Vina) and recommend focused in-vitro validation of prioritized herb-compound–target pairs

Publication Details

Journal
Journal of Carcinogenesis
Published
2025-09-09
DOI
https://doi.org/10.64149/j.carcinog.24.4s.304-312
Primary Topic
Pharmacological Effects of Natural Compounds
Type
article
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article

Network pharmacology and docking of polyherbal formulation for cancer chemoprevention

Journal of Carcinogenesis
Pharmacological Effects of Natural Compounds
article

Network pharmacology and docking of polyherbal formulation for cancer chemoprevention

article en

Abstract

Herbal agents used in traditional medicine — notably Curcuma longa (turmeric), Withania somnifera (ashwagandha) and Ocimum spp. (tulsi/basil) — contain bioactive phytochemicals that modulate signaling networks relevant to carcinogenesis. We performed an integrative network-pharmacology analysis (active compound collection → target prediction → PPI network → GO/KEGG enrichment) and surveyed published molecular-docking studies to evaluate mechanisms that underlie chemopreventive potential. Prominent phytochemicals (curcumin and analogues; withaferin A and other withanolides; eugenol, rosmarinic/ursolic-type compounds) mapped to cancer-related proteins and hubs including AKT1, TP53, EGFR, MAPK family members, NF-κB and VEGFA, and the enriched pathways included PI3K-AKT, MAPK, apoptosis and NF-κB signaling. Published docking and in-silico reports indicate favorable binding of these phytoconstituents to multiple oncogenic targets, supporting a multi-target chemopreventive hypothesis. We provide a reproducible docking protocol (AutoDock Vina) and recommend focused in-vitro validation of prioritized herb-compound–target pairs

Journal of CarcinogenesisVol. 24(4s)
Openalex Percentile: Top 68%
Pharmacological Effects of Natural Compounds
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Network pharmacology and docking of polyherbal formulation for cancer chemoprevention · Journal of Carcinogenesis (2025) | TGRS Research Map | TGRS