Molecular Mechanism Discovery of the Bioactive Phytochemicals against Different Diseases Based on Network Pharmacology and Molecular Docking

Abstract

With the development of bioinformatics and the research on bioactive phytochemicals, network pharmacology and molecular docking have been widely applied to study the molecular mechanism of phytochemicals in treating different diseases. In the past two decades, research on bioactive phytochemicals has shifted from the isolation and validation of their biological activity in in vitro and in vivo experiments to the molecular mechanisms of bioactive phytochemicals against various diseases. Previous research studies have found that many plant extracts can potentially treat different diseases. However, the specific bioactive phytochemicals in these extracts and molecular mechanisms are still unknown. Network pharmacology is an advantageous research strategy for exploring the molecular mechanisms of bioactive phytochemicals in treating various diseases, as it can scientifically analyze the molecular mechanisms involved in treatments using certain compounds, including protein targets, signaling pathways, and biological processes. This approach can be employed to predict the curing targets of disease through big data based on the structural similarity of phytochemicals, and the prediction can be verified via molecular docking. This reprint gathers the latest research findings (including 1 editorial, 6 research papers, and 2 reviews) on the molecular mechanism of bioactive phytochemicals against various diseases through network pharmacology combined with molecular docking.