Investigation of the Anti-Obesity Potential of Caffeine, Caffeic Acid, and Chlorogenic Acid from Green Coffee Beans Using Network Pharmacology and Molecular Docking

Obesity is a chronic disease characterized by abnormal or excessive fat accumulation in the body. It seriously affects human health. This paper uses network pharmacology and molecular docking to study the mechanism of caffeine, caffeic acid, and chlorogenic acid in treating obesity, aiming to guide the development of new drugs. 11398 obesity- related targets were found in the DisGeNET and GeneCards databases. The main targets were screened by analyzing the protein-protein interaction network based on the node degree. The network pharmacology method showed that caffeine, caffeic acid, and chlorogenic acid target 27 related proteins, and 5 proteins were identified as the main targets including CA1, CA2, MMP2, MMP4, and MMP9. For caffeine and caffeic acid, molecular docking showed that the main target of both actives was MMP2 (calculated binding energies were -10.37 kJ.mol−1 and -8.72 kJ.mol−1, respectively), while chlorogenic acid showed strong binding to all five targets and the main target was MMP9 with a binding energy of -14.44 kJ.mol−1. This study predicted the potential targets of caffeine, caffeic acid, and chlorogenic acid in the treatment of obesity and hypothesized its molecular mechanism.