Molecular Mechanisms of Active Compounds in Goji Berries: From Bioinformatics Screening to Target Pathway Analysis

Abstract

Lycium barbarum(goji berry) paired with traditional Chinese tea are known for their rejuvenating effects on the liver and kidneys, improving eyesight, and moisturizing the lungs. However, its multi-component, multi-target pharmacological mechanisms remain to be fully elucidated. Bioinformatics approaches provide powerful tools for systematically unraveling the complex mechanisms of traditional medicines. The purpose of this article is to systematically predict the active compounds in Lycium barbarum through bioinformatics methods, explore the potential pharmacological mechanisms of Lycium barbarum, and determine their potential targets. According to analysis, 45 potential active compounds have been identified, including quercetin, β-sitosterol, and stigmasterol, were screened from the TCMSP database based on oral bioavailability (OB ≥ 30%) and druglikeness (DL ≥ 0.18) criteria. Their corresponding target proteins were predicted and a protein-protein interaction (PPI) network was constructed, identifying AKT1, TP53, and VEGFA as core target proteins. From the results of GO and KEGG analysis, it can be seen that these targets play important roles in some human life activities, such as responding to external stimuli and regulating the MAPK cascade, and were enriched in pathways like Some cancerrelated pathways and AGE-RAGE signaling pathways. Molecular docking simulations further validated strong binding interactions between the core active compounds and targets. This study systematically reveals the multi-target mechanisms of Lycium barbarum through integrated bioinformatics, providing a scientific basis for its further application in preventing diabetes, cancer and cardiovascular diseases.