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

IF 2.7 3区 生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY
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.

分子洞察到特应性皮炎治疗:研究亚齐传统发酵椰子油中的生物活性化合物。
Simplah (SM)和pliek (PL)油是从椰子肉的传统发酵过程中提取出来的,这是印度尼西亚亚齐地区代代相传的做法。我们研究了它们的化学成分和与引起炎症和过敏的特应性皮炎(AD)相关的蛋白质的相互作用。气相色谱-质谱(GC-MS)分析了亚齐5个椰子种植园的SM和PL,发现53个化合物相似指数(SI)≥800。过氧化氢和碘值符合标准,但水分和游离脂肪酸含量略高。酚类和类黄酮含量与抗氧化活性相关。分子对接表明,l-(+)-抗坏血酸2,6-二hexadecanoate (PN32)对il - 2 (-8.2801 kcal/mol)、JNK1 (-9.5087 kcal/mol)、TNF-α (-7.1581 kcal/mol)和ERK2 (-7.9420 kcal/mol)具有较高的结合亲和力。PN32对JNK1具有显著的抑制活性,但稳定性低于对照天然配体(CNL)。可见,SM和PL具有作为AD局部抗炎和免疫抑制剂的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Biomolecular Structure & Dynamics
Journal of Biomolecular Structure & Dynamics 生物-生化与分子生物学
CiteScore
8.90
自引率
9.10%
发文量
597
审稿时长
2 months
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.
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