Prediction of Nephrolepis cordifolia (L.) K. Presl Mechanism as Hyperlipidemia Using Network Pharmacology, Docking and DFT Method

As the prevalence of hyperlipidemia, a major risk factor for cardiovascular disease, continues to rise, there is a pressing need for safer and more effective alternative treatments. The molecular mechanism by which Nephrolepis cordifolia (L.) K. Presl exerts its antihyperlipidemic action is unknown, however reports of this activity have been made. Using a mix of network pharmacology, molecular docking, and density functional theory (DFT) analysis, this study sought to explain how active chemicals in N. cordifolia against hyperlipidemia work. Various methods were employed, such as pharmacophoreand Lipinski-based active compound selection, disease prediction using bioinformatics databases, protein-protein interaction (PPI) analysis, Enrichr signaling pathway screening, and docking and density-functional theory (DFT) against the primary target proteins. Seven compounds out of sixty-two made it through the selection process, according to the results. Additionally, ellagic acid, gallic acid, and 6-methyl-2-pyridinemethanol were the three primary chemicals that had the most promise for interacting with hyperlipidemia target proteins, including EGFR, AKT1, and IGF1R. Based on DFT studies, ellagic acid exhibited the lowest HOMO-LUMO energy and docking score of any of these molecules, suggesting the strongest affinity and most stable contact. According to the signal pathway analysis, the compound's mode of action was largely influenced by the following pathways: endocrine resistance, PI3K-Akt, and MAPK signaling, all of which are involved in regulating lipid metabolism. Through the appropriate multi-target molecular processes, this work demonstrates that N. cordifolia may be a natural source of therapy for hyperlipidemia