评价特级初榨橄榄油化合物的计算方法:体外、ADMET、DFT、分子对接和人类基因网络分析研究

IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Velid Unsal, Reşit Yıldız, Aziz Korkmaz, Başak Doğru Mert, Cemile Gunbegi Calıskan, Erkan Oner
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引用次数: 0

摘要

本研究研究了土耳其橄榄品种“saryulak”的特级初榨橄榄油(EVOO)的酚类化合物(PC)、挥发性化合物(VC)和脂肪酸(FA),并对EVOO中鉴定的重要分子进行了ADMET、DFT、分子对接和基因网络分析。采用色谱法(GC-FID, HPLC)表征FA, PC和VC的特征,并通过分光光度法评估质量参数和抗氧化活性(TAC, ABTS, DPPH)。分析结果表明,该化合物由40种挥发性化合物组成,主要成分为雌二醇、7-羟基庚烯-1和3-甲氧基肉桂醛。羟基酪醇、酪醇、橄榄苦苷、芹菜素、阿魏酸和香草酸是主要的酚类成分,羟基酪醇和芹菜素具有较高的生物利用度。分子对接强调橄榄橄榄苷和松脂醇是具有强结合亲和力的化合物,尽管只有羟基酪醇、芹菜素和松脂醇完全符合Lipinski和其他药物相似标准。DFT分析表明橄榄苦苷和松脂醇具有显著的偶极矩,反映了极性和不对称结构。KEGG富集分析进一步将橄榄苦苷和芹菜素等关键分子与脂质代谢和动脉粥样硬化相关的途径联系起来,强调了它们潜在的生物活性和与健康相关的应用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study

This study investigates the phenolic compounds (PC), volatile compounds (VC), and fatty acids (FA) of extra virgin olive oil (EVOO) derived from the Turkish olive variety “Sarı Ulak”, along with ADMET, DFT, molecular docking, and gene network analyses of significant molecules identified within the EVOO. Chromatographic methods (GC-FID, HPLC) were employed to characterize FA, PC, and VC profiles, while quality parameters, antioxidant activities (TAC, ABTS, DPPH) were assessed via spectrophotometry. The analysis revealed a complex composition of 40 volatile compounds, with estragole, 7-hydroxyheptene-1, and 3-methoxycinnamaldehyde as the primary components. Hydroxytyrosol, tyrosol, oleuropein, apigenin, ferulic acid, and vanillic acid emerged as main phenolic constituents, with hydroxytyrosol and apigenin exhibiting high bioavailability. Molecular docking highlighted oleuropein and pinoresinol as compounds with strong binding affinities, though only hydroxytyrosol, apigenin, and pinoresinol fully met Lipinski and other drug-likeness criteria. DFT analysis showed that oleuropein and pinoresinol have notable dipole moments, reflecting polar and asymmetrical structures. KEGG enrichment analysis further linked key molecules like oleuropein and apigenin with pathways related to lipid metabolism and atherosclerosis, underscoring their potential bioactivity and relevance in health-related applications.

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来源期刊
BMC Chemistry
BMC Chemistry Chemistry-General Chemistry
CiteScore
5.30
自引率
2.20%
发文量
92
审稿时长
27 weeks
期刊介绍: BMC Chemistry, formerly known as Chemistry Central Journal, is now part of the BMC series journals family. Chemistry Central Journal has served the chemistry community as a trusted open access resource for more than 10 years – and we are delighted to announce the next step on its journey. In January 2019 the journal has been renamed BMC Chemistry and now strengthens the BMC series footprint in the physical sciences by publishing quality articles and by pushing the boundaries of open chemistry.
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