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首页> 美国卫生研究院文献>Molecules >Bioactivity-Guided Separation of Potential D2 Dopamine Receptor Antagonists from Aurantii Fructus based on Molecular Docking Combined with High-Speed Counter-Current Chromatography
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Bioactivity-Guided Separation of Potential D2 Dopamine Receptor Antagonists from Aurantii Fructus based on Molecular Docking Combined with High-Speed Counter-Current Chromatography

机译：基于分子对接与高速逆流色谱相结合的生物活性指导下的桔梗潜在D2多巴胺受体拮抗剂的分离

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The typical compounds of Aurantii fructus (AF) reported in previous research were screened for their high antagonistic ability on the D2 dopamine receptor (D2R) in silico, and then bioactivity-guided separation was undertaken on the potential D2R antagonists from AF using high-speed counter-current chromatography (HSCCC). Three flavanones, two polymethoxyflavonoids, and three coumarins were effectively isolated from ethanol extracts of Aurantii fructus (AF) by the use of a two-step HSCCC method, and their chemical structures were identified by mass spectrometry, 1H-NMR, and 13C-NMR and compared with published data. Firstly, crude extract of 70% ethanol eluent (150 mg) was isolated by HSCCC using an n-hexane−ethyl acetate−n-butanol−methanol−0.05% acetic acid (1:3:1.8:1:5, v/v/v/v/v) solvent system, and compounds >1 (naringin, 28 mg), >2 (neohesperidin, 13 mg), >3 (meranzin, 5 mg) and >4 (poncirin, 3 mg) were successfully isolated with 98.5%, 95.1%, 97.7%, and 92.4% purity, respectively. Then, the crude extract of 95% ethanol eluent (120 mg) was isolated by n-hexane−n-butanol−ethanol (methanol)−0.05% acetic acid (2:0.6:1:3, v/v/v/v) solvent system and compounds >3 (meranzin, 3 mg), >5 (meranzin hydrate, 4 mg), >6 (isomeranzin, 6 mg), >7 (nobiletin, 10 mg), and >8 (tangeretin, 7 mg) were successfully isolated with 95.8%, 98.5%, 95.1%, 92.4%, and 97.7% purity, respectively. Naringenin, a parent structure of naringin with the excellent binding score of −9.3 kcal/mol, was completely in conjunction with the active site of D2R, indicating that it is critical for the treatment of gastrointestinal dysfunction. The results indicated that the bioactivity-guided method is practical for the effective separation of active compounds from natural resources.
机译：筛选了先前研究中报道的典型金瓜（AF）化合物对计算机中D2多巴胺受体（D2R）的高拮抗能力，然后使用高速方法从AF中对潜在的D2R拮抗剂进行了生物活性指导的分离。逆流色谱法（HSCCC）。通过两步HSCCC方法从from兰的乙醇提取物中有效分离出三个黄烷酮，两个聚甲氧基类黄酮和三个香豆素，并通过质谱法 1 鉴定了它们的化学结构。 H-NMR和 13 C-NMR，并与已发表的数据进行比较。首先，使用正己烷-乙酸乙酯-正丁醇-甲醇-0.05％乙酸（1：3：1.8：1：5，v / v）通过HSCCC分离70％乙醇洗脱液的粗提取物（150 mg） / v / v / v）溶剂系统和化合物> 1 （柚皮苷，28 mg），> 2 （新橙皮苷，13 mg），> 3 分别成功分离出纯度为98.5％，95.1％，97.7％和92.4％的三氯苯甲磺酸（5,5,5,6,3,5,5,5,5,5,5,6,5,7,7,7,7,9,4,9,4,9,5％）。然后，用正己烷-正丁醇-乙醇（甲醇）-0.05％乙酸（2：0.6：1：3，v / v / v / v）分离95％乙醇洗脱液的粗提取物（120 mg） ）溶剂系统和化合物> 3 （Meranzin，3 mg），> 5 （水合Meranzin，4 mg），> 6 （异美伦嗪6 mg） ，成功分离出> 7 （诺比列汀10毫克）和> 8 （坦格列汀7毫克），分离率为95.8％，98.5％，95.1％，92.4％和97.7％纯度。柚皮素是柚皮素的母体结构，具有-9.3 kcal / mol的优异结合评分，与D2R的活性位点完全结合，表明它对于治疗胃肠功能障碍至关重要。结果表明，生物活性指导方法可有效地从天然资源中有效分离活性化合物。

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