Molecular insights into atopic dermatitis treatment: investigating bioactive compounds in Aceh's traditional...

Simplah (SM) and pliek (PL) oils are derived from the traditional fermentation process of coconut meat, a practice in Aceh, Indonesia, for generations. We studied their chemical composition and interactions with proteins linked to atopic dermatitis (AD), causing inflammation and allergies. Gas chromatography-mass spectrometry (GC-MS) analysis of SM and PL from five coconut plantations in Aceh revealed 53 compounds with a similarity index (SI) ≥ 800. Peroxide and iodine values met standards, but moisture and free fatty acid content were slightly high. Phenolic and flavonoid content are correlated with antioxidant activity. Molecular docking showed l-(+)-ascorbic acid 2,6-dihexadecanoate (PN32) had high binding affinity to IL2 (-8.2801 kcal/mol), JNK1 (-9.5087 kcal/mol), TNF-α (-7.1581 kcal/mol), and ERK2 (-7.9420 kcal/mol). PN32 had significant inhibitory activity against JNK1 but lower stability than the control native ligand (CNL). It can be stated that SM and PL have potential as topical anti-inflammatory and immunosuppressive agents in AD.