基于 UHPLC-ESI-QTOF-MS/MS 的 Clerodendrum glandulosum Lindl 生物活性组分中主要植物化学物质的硅分子相互作用的鉴定、定量和评估。树叶,Chemistry & Biodiversity

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基于 UHPLC-ESI-QTOF-MS/MS 的 Clerodendrum glandulosum Lindl 生物活性组分中主要植物化学物质的硅分子相互作用的鉴定、定量和评估。树叶
Chemistry & Biodiversity ( IF 2.3 ) Pub Date : 2022-09-14 , DOI: 10.1002/cbdv.202200617
Prashanta Kumar Deb ₁ , Deepak Shilkar ₁ , Biswatrish Sarkar ₁

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Clerodendrum glandulosum Lindl.，是印度东北部地区重要的民族药理学物种。这种植物的叶子作为食物食用，传统上用作治疗高血压、糖尿病和其他代谢综合征的药物。本研究旨在探索在体外活性指导下的芹菜叶中的抗氧化潜力，这是治疗益处的原因。叶子用 95% 甲醇提取，然后用不同极性的溶剂（例如石油醚、乙酸乙酯和丁醇）进一步分馏。_{通过 Folin-Ciocalteu 和 AlCl 3}测量粗提物/馏分的总酚和总黄酮含量方法，分别。筛选粗提物/级分的体外抗氧化和细胞保护活性以确定最具生物活性的级分。同时，使用 UHPLC-ESI-QTOF-MS/MS 对这些馏分的化学成分进行鉴定和表征。随后，对鉴定出的主要酚类化合物进行了计算机模拟与促氧化酶进行分子对接以阐明可能的生物学功能。与所有其他馏分相比，乙酸乙酯和丁醇馏分均显示出高浓度的酚类和类黄酮含量以及最佳的抗氧化和细胞保护特性。这些活性部分的化学分析表明存在不同的酚类化合物，其中毛蕊花苷是主要化合物。这些主要植物成分还表现出与靶蛋白的关键氨基酸残基的强结合相互作用，这补充了体外生物活性。总之，这项研究提供了有关 C.gladulosum 中存在的抗氧化植物化学物质的结构化信息叶，这对于未来在分子水平上的治疗特性的研究是值得的。

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UHPLC-ESI-QTOF-MS/MS Based Identification, Quantification, and Assessment of in Silico Molecular Interactions of Major Phytochemicals from Bioactive Fractions of Clerodendrum glandulosum Lindl. Leaves

Clerodendrum glandulosum Lindl., is an ethnopharmacologically important species of the North-eastern region of India. Leaves of this plant are consumed as food and traditionally used as medicine to cure hypertension, diabetes, and other metabolic syndromes. This study was designed to explore the antioxidant potential in the Clerodendrum leaves guided by in-vitro activity, which is responsible for the therapeutic benefits. Leaves were extracted with 95 % methanol and further fractionated with solvents of varying polarities (e. g., petroleum ether, ethyl acetate, and butanol). Total phenolic and total flavonoid content of the crude extract/ fractions were measured by Folin-Ciocalteu and AlCl₃ methods, respectively. Crude extract/ fractions were screen for in-vitro antioxidant and cytoprotective activities to determine the most bioactive fraction. Simultaneously, the chemical constituents of these fractions were identified and characterized using UHPLC-ESI-QTOF-MS/MS. Subsequently, major phenolic compounds identified were subjected to in-silico molecular docking with pro-oxidant enzymes to elucidate possible biological functions. Both ethyl acetate and butanol fractions showed the presence of a high concentration of phenolic and flavonoid content along with the best antioxidant and cytoprotective properties compared to all other fractions. Chemical profiling of these active fractions revealed the presence of different phenolic compounds, among which verbascoside was the principal compound. These major phytoconstituents also exhibited strong binding interactions with the crucial amino acid residues of the target proteins, which complemented the in-vitro bioactivities. In conclusion, this study offers structured information on antioxidant phytochemicals present in C. glandulosum leaves, which would be worthwhile for future investigations on the therapeutic properties at the molecular level.

更新日期：2022-09-14

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