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石蒜凝集素A通过分子对接减轻血瘀证及其关键靶点。

Sparganin A alleviates blood stasis syndrome and its key targets by molecular docking.

作者信息

Xian Minghua, Ji Sulong, Chen Chen, Liang Shengwang, Wang Shumei

机构信息

School of Traditional Chinese Medicine, Guangdong Pharmaceutical University Guangzhou 510006 China

Key Laboratory of Digital Quality Evaluation of Chinese Materia Medica of State Administration of TCM, Guangdong Pharmaceutical University Guangzhou 510006 China

出版信息

RSC Adv. 2019 Nov 21;9(65):37978-37985. doi: 10.1039/c9ra06329c. eCollection 2019 Nov 19.

Abstract

Blood stasis syndrome is implicated in the development of chronic conditions, including cardio- and cerebrovascular diseases. Cyclo-(Tyr-Leu), named Sparganin A (SA), is a compound isolated from the ethanol extract of Rhizoma Sparganii. Here, the successful extraction of SA from Rhizoma Sparganii was verified by extensive spectral analysis using H NMR and C NMR. To determine the biological effects of SA, a mouse model of acute blood stasis was established by subcutaneous injection of adrenaline hydrochloride and placing the animals in an ice water bath. In this model, the concentration of TXB2, PAI-1, FIB, ET-1 was measured by ELISA, and thymus index (TI), hepatic index (HI), and spleen index (SI) were calculated. Molecular docking by SYBYL and functional analysis of the putative targets by STRING and Cytoscape were employed to identify the key targets of SA. The accumulated results documented that SA exhibits anticoagulative activity, and its key targets are VEGFA and SERPINE1. SA may be involved in the pathological process of complement and coagulation cascades. This study demonstrates that SA may be a promising drug to control coagulation in blood stasis syndrome.

摘要

血瘀证与包括心脑血管疾病在内的慢性疾病的发生发展有关。环(酪氨酰-亮氨酰),命名为三棱皂苷A(SA),是从三棱乙醇提取物中分离得到的一种化合物。在此,通过使用1H NMR和13C NMR进行广泛的光谱分析,证实了从三棱中成功提取出SA。为了确定SA的生物学效应,通过皮下注射盐酸肾上腺素并将动物置于冰水中浴,建立了急性血瘀小鼠模型。在该模型中,通过ELISA法测定TXB2、PAI-1、FIB、ET-1的浓度,并计算胸腺指数(TI)、肝脏指数(HI)和脾脏指数(SI)。采用SYBYL进行分子对接,并通过STRING和Cytoscape对推定靶点进行功能分析,以鉴定SA的关键靶点。累积结果表明,SA具有抗凝活性,其关键靶点是VEGFA和SERPINE1。SA可能参与补体和凝血级联反应的病理过程。本研究表明,SA可能是控制血瘀证凝血的一种有前景的药物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2802/9075786/361a84c31b88/c9ra06329c-f1.jpg

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