L.中富含苯乙醇苷提取物的抗阿尔茨海默病活性：体外和计算机模拟研究。

Anti-Alzheimer's Potency of Rich Phenylethanoid Glycosides Extract from L.: In Vitro and In Silico Studies.

作者信息

Emam Mahmoud, El-Newary Samah A, Aati Hanan Y, Wei Bin, Seif Mohamed, Ibrahim Abeer Y

机构信息

Phytochemistry and Plant Systematics Department, National Research Centre, Dokki, Giza 12622, Egypt.

Medicinal and Aromatic Plants Research Department, Pharmaceutical and Drug Industries Research Institute, National Research Centre, 33 El Bohouth St., Dokki, Giza 12622, Egypt.

出版信息

Pharmaceuticals (Basel). 2024 Sep 27;17(10):1282. doi: 10.3390/ph17101282.

DOI:10.3390/ph17101282

PMID:39458923

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11510615/

Abstract

BACKGROUND/OBJECTIVES: L. (. ), the white horehound, is well known for treating inflammation-related diseases.

METHODS

In this context, we investigated the efficacy of ingredients in treating Alzheimer's disease using various in vitro and in silico antioxidant, anti-inflammatory, anti-cholinesterase, and anti-tyrosinase mechanisms.

RESULTS

In our results, sixty-one components were tentatively identified using gas and liquid chromatography (GC-MS and LC-MS) and categorized as hydrocarbons, fatty acids, and polyphenolics. The extract inhibited linoleic oxidation with an IC value of 114.72 µg/mL, captured iron (Fe) ions with an IC value of 164.19 µg/mL, and displayed reducing power. In addition, the extract showed radical-scavenging ability towards DPPH, NO, ABTS, and HO assays compared to L-ascorbic acid and butylated hydroxytoluene. The DPPH was scavenged by 77.62% at 100 µg/mL, and NO, ABTS, and HO were scavenged with IC values of 531.66, 117.51, and 143.10 µg/mL, respectively. also exhibited discriminating anti-inflammatory potency against cyclooxygenase (COX-2) with IC values of 619.15 µg/mL compared to celecoxib ( > 0.05). Notably, three Alzheimer's biomarkers, acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and tyrosinase were significantly inhibited. The molecular docking study supposed that the phenylethanoid glycosides of samioside and forsythoside B inhibited AChE and tyrosinase enzymes with low binding affinities of -9.969 and -8.804 kcal/mol, respectively. Marruboside was a proper inhibitor of COX and BChE enzymes with a binding score of -10.218 and -10.306 kcal/mol, respectively.

CONCLUSIONS

extract showed significant inhibitory actions, which suggest that it could have a promising potential as an anti-Alzheimer agent.

摘要

背景/目的：药用夏至草（L. (. )），即白夏至草，以治疗炎症相关疾病而闻名。

方法

在此背景下，我们利用各种体外和计算机模拟抗氧化、抗炎、抗胆碱酯酶和抗酪氨酸酶机制，研究了其成分在治疗阿尔茨海默病方面的功效。

结果

在我们的研究结果中，使用气相色谱和液相色谱（GC-MS和LC-MS）初步鉴定出61种成分，并将其归类为碳氢化合物、脂肪酸和多酚类。提取物抑制亚油酸氧化的IC值为114.72 µg/mL，捕获铁（Fe）离子的IC值为164.19 µg/mL，并表现出还原能力。此外，与L-抗坏血酸和丁基化羟基甲苯相比，提取物在DPPH、NO、ABTS和HO测定中显示出自由基清除能力。在100 µg/mL时，DPPH的清除率为77.62%，NO、ABTS和HO的清除IC值分别为531.66、117.51和143.10 µg/mL。与塞来昔布相比，其对环氧合酶（COX-2）也表现出显著的抗炎效力，IC值为619.15 µg/mL（>0.05）。值得注意的是，三种阿尔茨海默病生物标志物，即乙酰胆碱酯酶（AChE）、丁酰胆碱酯酶（BChE）和酪氨酸酶受到显著抑制。分子对接研究推测，柳穿鱼苷和连翘苷B的苯乙醇苷分别以-9.969和-8.804 kcal/mol的低结合亲和力抑制AChE和酪氨酸酶。水苏苷是COX和BChE酶的合适抑制剂，结合分数分别为-10.218和-10.306 kcal/mol。