Network Pharmacology in Citrus Genus

We developed semi-automated workflows using the open-source KNIME platform to identify potential targets of herbal medicine components via molecular docking, followed by network pharmacology analysis and visualization. The workflow comprises two main components: (1) molecular docking, including ligand preparation, target protein processing, and parallelized docking runs; and (2) network pharmacology, constructing protein-protein interaction (PPI) networks, performing GO and KEGG enrichment analysis, and building compound-target-pathway networks. The workflow, named ‘networkpharmacology.knwf’, is publicly available on the KNIME Hub (https://hub.knime.com/hoangson07/spaces). Applied to essential oils from the Citrus genus, the workflow elucidated mechanisms underlying their anxiolytic and antidepressant effects, demonstrating its utility in herbal medicine research.