Integrating Network Pharmacology and Molecular Docking to Discover Novel Therapeutic Phytochemicals

Abstract

The combination of network pharmacology and molecular docking has become a powerful computational approach to boost the phytochemical-based drug discovery and precision medicine. This integrated approach enables systematic exploration of multi-component, multi-target and multi-pathway interactions involved in the therapeutic effects of natural products, which are not possible through conventional single-target approaches. By network pharmacology, disease-related genes, PPI network, hub targets and enriched biological pathways could be identified, and molecular docking could be used to verify the interactions between protein and ligands through binding affinity and structure analysis. All these activities contribute to accelerate the screening and prioritization of bioactive phytochemicals for different disease conditions like cancers, diabetes mellitus, cardiovascular diseases, neurodegenerative diseases, infectious diseases and inflammatory diseases. Prediction accuracy and understanding is further enhanced by the advanced use of bioinformatics databases, molecular dynamics simulations, AI and multi-omics technologies. The computational framework albeit with limitations in data quality and standardization, however, provides a solid framework for evidence-based natural product research, identifying new therapeutic phytochemicals and advancing the science of precision phytomedicine.