| Abstrakt: |
Occupational dermatitis (OCD) is a skin inflammatory disease caused by allergens and irritant agents in the workplace. The disease is related to hypersensitivity reaction, which is correlated with an immunological mechanism (allergic contact dermatitis) and a nonimmunological mechanism (irritant contact dermatitis). Patients with atopic history (rhinitis allergy, asthma, and atopic dermatitis) have a higher risk of contracting OCD. Atopic individuals suffer from barrier skin damage that increases the risk of allergen and irritant penetration. Inflammatory reaction involves T-helper 1 (Th1), which produces cytokine tumor necrosis factor alpha (TNF-α) and interferon-γ (INF-γ), while T-helper 2 (Th2) produces interleukin (IL-4, IL-6, IL-8, IL-10). Eicosapentaenoic acid (EPA) is an omega-3 substance from polyunsaturated free fatty acids (PUFAs) that has been shown to have an anti-inflammatory effect and the ability to decrease macrophage accumulation. In the inflammatory process, EPA inhibits IL-6, IL-8, and TNF-α, which are mediated by the free fatty acid-binding proteins (FABPs). The aim of this study was to determine the bioactivity compound of EPA for anti-inflammatory agents and its target, based on in silico screening. The bioinformatic tools based on reverse docking used in this study were the PubChem compound database, the protein target prediction database, PharmMapper, SwissTargetPrediction, molecular docking software PyRx 0.8, ligand docking, and binding site analysis using PyMOL software. Docking and binding site analysis showed that EPA was able to interact with FABPs, with the binding affinity of EPA with FABP 4 higher (-4.2 kcal/mol) than that of hydrocortisone with FABP 4 (-7.4 kcal/mol). EPA has the same binding site and relative bonding power as the FABPs; thus, it has potential as an alternative anti-inflammatory medicine in OCD. [ABSTRACT FROM AUTHOR] |
