Imperata cylindrica L. Roots: network pharmacology and molecular docking analysis of active ingredients and their mechanisms of action in treating Acute Kidney Injury

Abstract

Acute Kidney Injury (AKI) is a critical condition that can result in kidney dysfunction and failure. Imperata cylindrica L. (ICL), a traditional medicinal plant, has shown potential in treating various renal diseases, but its mechanisms in treating AKI remain unclear. In this study, we employed network pharmacology and molecular docking techniques to investigate the active ingredients of ICL roots and their mechanisms in treating AKI. Initially, we identified the active compounds of ICL roots and their potential therapeutic targets through several pharmacological databases. By comparing these targets with known AKI-related drug targets, we identified common targets using Venny 2.1.0 software. A protein–protein interaction (PPI) network was then constructed to visualize the interconnections among the targets. Enrichment analysis of Gene Ontology (GO) functions and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways was performed via Metascape to explore the biological processes and pathways involved. Molecular docking was carried out between the active ingredients and core targets to assess the binding affinity and stability of these interactions. The results identified key active compounds from ICL roots, such as luteolinidin, stigmasterol, beta-sitosterol, 6-methoxyflavone, bifendate, acetoveratrone, jaceidin, and 6 core targets implicated in AKI treatment. Molecular docking results showed strong binding between the compounds and core targets, suggesting potential therapeutic efficacy. Our findings provide a comprehensive understanding of the molecular mechanisms underlying ICL's effects on AKI and offer valuable insights for further experimental validation and clinical application. Further studies are needed to explore the in vivo efficacy of ICL roots in treating AKI.