EXPLORATION OF LINOLEIC ACID AS A POTENTIAL THERAPEUTIC AGENT IN ALCOHOLIC LIVER DISEASE VIA NETWORK PHARMACOLOGY AND MOLECULAR SIMULATIONS

Abstract

Linoleic acid, an omega-6 polyunsaturated fatty acid, has been associated with several biological activities, although its therapeutic mechanisms are not fully understood. This study investigated its potential role in Alcoholic Liver Disease (ALD) using an integrated computational approach involving network pharmacology, molecular docking, and molecular dynamics (MD) simulations.The structure of linoleic acid was obtained from PubChem, and pharmacokinetic properties were assessed using TCMSP. Potential targets were identified via CTD, followed by Gene Ontology and KEGG pathway enrichment analysis using WebGestalt. Protein–protein interaction networks were constructed using STRING and visualized in Cytoscape.A total of 38 targets were identified, with strong interconnections suggesting coordinated biological roles. Pathway analysis indicated involvement in key ALD-related processes. Docking studies showed favorable binding affinities of linoleic acid with major target proteins. A 500 ns MD simulation of the linoleic acid–2ZNN complex demonstrated structural stability, supported by RMSD, radius of gyration, SASA, PCA, and MM/PBSA analyses.Overall, linoleic acid may exert therapeutic effects in ALD through multi-target mechanisms. While limitations such as low bioavailability exist, the findings provide a basis for further experimental validation.