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UPLC-QTOF-MS 结合虚拟分子对接技术研究莲子心抗痛风活性

Study on the anti-gout activity of the lotus seed pod by UPLC-QTOF-MS and virtual molecular docking.

机构信息

School of Food Science and Biotechnology, Zhejiang Gongshang University, Hangzhou, Zhejiang 310018, China.

Research Center of Analysis and Measurement, Zhejiang University of Technology, Hangzhou, Zhejiang 310014, China.

出版信息

Fitoterapia. 2023 Jun;167:105500. doi: 10.1016/j.fitote.2023.105500. Epub 2023 Apr 6.

Abstract

The lotus seed pod is one of the main organs of the lotus plant and is commonly used in traditional medicine. It is believed to have dehumidifying and anti-rheumatic effects. This study, utilized the non-targeted approach of identification via UPLC-QTOF-MS/MS to identify the main chemical components in the lotus seed pod extracts and found a total of 118 compounds. Among them, 25 components were identified for the first time in the lotus seed pod. Next, using the molecular docking technique, common gout receptors (PDB ID: 1N5X, 1FIQ, 2EIQ) were docked to the compounds in the extracts, and their activities were screened using the LibDock and CDOCKER modules. In order to screen compounds with anti-gout activity in the lotus seed pod, acid precipitation (AP) fractions were prepared by an established extraction method of flavonoids, which were then analyzed qualitatively and quantitatively. Finally, a rodent model bearing acute gout and hyperuricemia was established by ankle injection of sodium urate and intraperitoneal injection of xanthine and potassium oxonate. The results of this study showed that AP could not only significantly alleviate joint swelling and pro-inflammatory cytokine levels, but also reduce synovial and renal pathological damage. This indicated the efficacy of AP in the treatment of gouty arthritis.

摘要

莲蓬是莲属植物的主要器官之一,常用于传统医学。它被认为具有除湿和抗风湿的作用。本研究采用 UPLC-QTOF-MS/MS 非靶向鉴定方法鉴定了莲蓬提取物中的主要化学成分,共鉴定出 118 种化合物。其中,25 种成分是首次在莲蓬中发现的。接下来,使用分子对接技术,将常见的痛风受体(PDB ID:1N5X、1FIQ、2EIQ)对接至提取物中的化合物,并使用 LibDock 和 CDOCKER 模块筛选其活性。为了筛选莲蓬中具有抗痛风活性的化合物,采用已建立的黄酮类化合物提取方法制备酸沉淀(AP)级分,然后对其进行定性和定量分析。最后,通过踝关节注射尿酸钠和腹腔注射黄嘌呤和氧嗪酸钾建立急性痛风和高尿酸血症的啮齿动物模型。研究结果表明,AP 不仅能显著缓解关节肿胀和促炎细胞因子水平,还能减轻滑膜和肾脏的病理损伤。这表明 AP 在治疗痛风性关节炎方面的疗效。

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