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首页> 美国卫生研究院文献>Pharmaceutical Biology >Isolation crystal structure determination and cholinesterase inhibitory potential of isotalatizidine hydrate from Delphinium denudatum
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Isolation crystal structure determination and cholinesterase inhibitory potential of isotalatizidine hydrate from Delphinium denudatum

机译：雀巢雀巢异水异噻唑烷水合物的分离晶体结构测定及对胆碱酯酶的抑制作用

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>Context:Delphinium denudatum Wall (Ranunculaceae) is a rich source of diterpenoid alkaloids and is widely used for the treatment of various neurological disorders such as epilepsy, sciatica and Alzheimer’s disease.>Objective: The present study describes crystal structure determination and cholinesterase inhibitory potential of isotalatazidine hydrate isolated from the aerial part of Delphinium denudatum.>Materials and methods: Phytochemical investigation of Delphinium denudatum resulted in the isolation of isotalatazidine hydrate in crystalline form. The molecular structure of the isolated compound was established by X-ray diffraction. The structural data (bond length and angles) of the compound were calculated by Density Functional Theory (DFT) using B3LYP/6-31 + G (p) basis set. The cholinesterase inhibitory potential of the isolated natural product was determined at various concentrations (62.5, 125, 250, 500 and 1000 μg/mL) followed by molecular docking to investigate the possible inhibitory mechanism of isotalatazidine hydrate.>Results: The compound crystallized in hexagonal unit cell with space group P65. Some other electronic properties such as energies associated with HOMO-LUMO, band gaps, global hardness, global electrophilicity, electron affinity and ionization potential were also calculated by means of B3LYP/6-31 + G (p) basis set. The compound showed competitive type inhibition of both acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) with IC50 values of 12.13 μM and 21.41 μM, respectively.>Discussion and conclusion: These results suggest that isotalatazidine hydrate is a potent dual cholinesterase inhibitor and can be used as a target drug in Alzheimer diseases. This is first report indicating isotalatazidine hydrate with anticholinesterase potential.
机译：>上下文：鹿皮草（Delphinium denudatum Wall）（毛un科）是二萜生物碱的丰富来源，被广泛用于治疗各种神经系统疾病，例如癫痫，坐骨神经痛和阿尔茨海默氏病。>目的：本研究描述了从翠雀（Delphinium denudatum）空中部分分离的水合异他拉他啶水合物的晶体结构测定和对胆碱酯酶的抑制潜力。 。通过X射线衍射确定分离的化合物的分子结构。使用B3LYP / 6-31 and + G（p）基组，通过密度泛函理论（DFT）计算该化合物的结构数据（键长和角度）。测定了各种浓度（62.5、125、250、500和1000μg/ mL）下分离出的天然产物的胆碱酯酶抑制潜能，然后进行分子对接研究了水合异他他嗪水合物的可能抑制机理。>结果：化合物在空间单元为P65的六边形晶胞中结晶。还通过B3LYP / 6-31 + G（p）基组计算了一些其他电子性质，例如与HOMO-LUMO相关的能量，带隙，整体硬度，整体亲电性，电子亲和力和电离电势。该化合物对乙酰胆碱酯酶（AChE）和丁酰胆碱酯酶（BChE）均具有竞争性抑制作用，IC50值分别为12.13μM和21.41μM。>讨论和结论：这些结果表明，异戊二嗪水合物是一种有效的双重胆碱酯酶抑制剂，可用作阿尔茨海默氏病的靶标药物。这是第一个报告，表明异戊二嗪水合物具有抗胆碱酯酶的潜力。

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