A screening strategy for bioactive components from Amaranth: An integrated approach of network pharmacology, molecular docking and molecular dynamics simulation

Abstract

Amaranth is a traditional medicinal and forage plant with promising anti-inflammatory properties. To enhance its utilization in livestock and feed industries, this study investigated the bioactive compounds and mechanisms of Amaranth at different growth stages using metabolomics and network pharmacology. LC-MS/MS identified 266 metabolites, including key compounds such as ferulic acid, isoferulic acid, sinapic acid, and 13-HODE. A total of 132 inflammation-related targets were screened, and enrichment analysis revealed their involvement in ATP binding, inflammatory response, and PI3K-Akt/MAPK signaling pathways. Molecular docking and molecular dynamics simulations confirmed strong interactions between core targets (e.g., IL6, MMP9) and major compounds. These findings demonstrate that phenolic acids and fatty acids in Amaranth possess anti-inflammatory activity, underpinning its prospective use in the formulation of biofunctional feeds and in promoting the health of livestock.