The network pharmacology approach is a relatively new method that was first proposed in 2014. Because it provides a more complete understanding of network theory and systems biology, it has been considered the next paradigm in drug discovery. Molecular docking is a method that analyses the conformation and orientation of molecules into the binding site of a macromolecular target. Network pharmacology and molecular docking have been successfully used in plant drugs, marine drugs, and antibiotics drug discovery. In recent years, along with the generalization of systems biology, the combination of network pharmacology and molecular docking technology has been used to understand active food ingredients and the mechanisms of Traditional Chinese medicine.

The network pharmacology approach is used to study the pathways of compounds, proteins, or genes. It can describe the complexities within biological systems, drugs, and diseases from a network perspective, sharing a similar holistic philosophy as Traditional Chinese medicine. Molecular docking is used to predict the docking sites of active ingredients and key targets derived from network pharmacology. Therefore, network pharmacology and molecular docking effectively bridge the gap between western medicine and traditional medicine and greatly facilitates mechanistic studies on the synergistic actions of Traditional Chinese medicine. Compared with traditional methods, network pharmacology and molecular docking have many advantages, but there are still many problems in practical applications. For example, network pharmacology could abstractly express the interaction relationship of TCM in treating diseases in the form of a network. The interaction relationship still needs further verification in vivo or in vitro. At present, the database of network pharmacology is not perfect, which affects the reliability of experimental results to a certain extent.

The aim of this Special Issue is to bring together original research and review articles discussing pharmacology and molecular docking technology to clarify the mechanism of food, drug, and TCM. We welcome submissions discussing the application of network pharmacology and molecular docking for plant marine antibiotics drugs. Submissions should include advanced theories and methods.

Potential topics include but are not limited to the following:

• Network pharmacology and molecular docking for understanding the mechanisms of Traditional Chinese medicine
• Network pharmacology and molecular docking for understanding the mechanisms of active food ingredients
• Network pharmacology and molecular docking for plant drug discovery
• Network pharmacology and molecular docking for marine drug discovery
• Network pharmacology and molecular docking for antibiotics and drug discovery