Elucidating the multitarget therapeutic potential of Camellia sinensis (Tea) phytochemicals using network pharmacology, functional annotation, and molecular docking

Abstract

Camellia sinensis, commonly known as tea, is a phytochemical-rich medicinal plant traditionally recognized for its antioxidant, anti-inflammatory, antiviral, neuroprotective, and anticancer properties. However, the precise molecular mechanisms and therapeutic targets underlying its pharmacological activities remain incompletely understood. This study employed an integrated network pharmacology approach combined with ADMET screening, functional annotation, and molecular docking analyses to investigate the multitarget therapeutic potential of C. sinensis phytochemicals. A total of 123 phytochemicals were initially retrieved, among which 14 phytochemicals satisfied lipinski’s rule of five and exhibited favorable pharmacokinetic and toxicity profiles. Target prediction analysis identified 262 human protein targets associated with the selected phytochemicals. Protein–protein interactions network and topological analyses identified 3 hub proteins, including PIK3CA, AKT1, and ESR1, which are associated with cellular proliferation, apoptosis, metabolic regulation, inflammation, and oncogenic signaling. GO enrichment analysis revealed significant involvement in apoptosis, glucose metabolic process, insulin receptor signaling, kinase activity, and PI3K signal transduction, while KEGG analysis highlighted pathways related to cancer, TNF signaling, HIF-1 signaling, AMPK signaling, FoxO signaling, VEGF signaling, and estrogen signaling. Molecular docking demonstrated strong binding affinities of several phytochemicals toward all targets. Epicatechin and cianidanol exhibited the highest affinity toward AKT1, whereas typhasterol and theasapogenol B showed superior binding to ESR1, and castasterone demonstrated the strongest interaction with PIK3CA. Collectively, these findings provide mechanistic insights into the multi-target pharmacological potential of C. sinensis phytochemicals and highlight their prospective therapeutic relevance against cancer, metabolic, inflammatory, and neurodegenerative disorders. Further experimental validation is necessary to confirm these computational predictions.