Rima Hayati, Endang Lukitaningsih, Nanda Earlia, Mohamed El-Shazly, Rinaldi Idroes
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引用次数: 0
Abstract
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.
期刊介绍:
The Journal of Biomolecular Structure and Dynamics welcomes manuscripts on biological structure, dynamics, interactions and expression. The Journal is one of the leading publications in high end computational science, atomic structural biology, bioinformatics, virtual drug design, genomics and biological networks.