What question did this study set out to answer?

May 29, 2026Open Access

Integrative Network Pharmacology and Molecular Docking Approaches in Herbal Medicine Research. A Systematic Review of Applications, Advances, and Translational Potential

Key Points

This review evaluates the application of integrated network pharmacology and molecular docking in herbal medicine research.
Conducted a systematic search across PubMed, Scopus, and Web of Science for studies between 2010 and August 2025.
Included studies employing both network pharmacology and molecular docking focusing on medicinal plants or phytochemicals.
Data extraction followed PRISMA-ScR guidelines, capturing study characteristics and molecular targets.
36 studies were eligible, with significant growth in publications post-2020, mainly from Asia (55.6% from China and 25.0% from India).
61.1% of studies utilized purely in silico methods, while 71.4% included ADMET screening.
Key molecular targets included ESR1, EGFR, AKT1, and focus on cancer, inflammatory, and metabolic pathways.

Abstract

Background Network pharmacology and molecular docking have emerged as important in modern herbal drug discovery, offering systems-level understanding into phytochemical interactions and therapeutic mechanisms. This review aimed to evaluate the application of integrated network pharmacology and molecular docking in herbal medicine research Methods A systematic search was conducted across PubMed, Scopus, and Web of Science for studies published between 2010 and August, 2025. Eligible studies included both network pharmacology and molecular docking in medicinal plants, botanical formulations, or isolated phytochemicals. Screening and selection followed PRISMA-ScR guidelines. Data were extracted on study characteristics, computational platforms, biological validation strategies, phytochemical profiles, protein targets, and mechanistic pathways. Results 36 studies met the eligibility criteria. Publications increased significantly after 2020, with most originating from Asia, particularly China (55.6%) and India (25.0%). Majority (61.1%) employed purely in silico pipelines, while 22.2% combined computational and in vitro validation, and 16.7% incorporated in vivo models. Flavonoids such as quercetin, kaempferol, apigenin, and luteolin accounted for most docked phytochemicals. Key molecular targets included ESR1, EGFR, AKT1, TNF, CASP3, and PTGS2, aligning predominantly with cancer, inflammatory, and metabolic pathways. Key signaling cascades PI3K-Akt, MAPK/ERK, NF-κB, and Wnt/β-catenin were consistently reported. Almost half of the studies (47.2%) integrated molecular dynamics simulations, while ADMET screening was reported in 71.4% of cases. Conclusion This review demonstrates that integrated network pharmacology and molecular docking have become foundational in herbal medicine research and growing with advances in computational biology. These approaches reveal multi-target mechanisms supporting the therapeutic potential of phytochemicals, yet translational progress is constrained by inconsistent pipelines. Strengthening validation frameworks, broadening phytochemical discovery beyond common flavonoids, and enhancing global research participation will be essential to accelerate clinically relevant herbal drug development.

Ask AI

Helpful

Bookmark

View Full Paper