Tan Peng, Guan Jun, Liu Yonggang, Li Fei, Qiao Yanjiang
{"title":"Quantum Chemistry Calculation on Demethylated Metabolites of Aconitine","authors":"Tan Peng, Guan Jun, Liu Yonggang, Li Fei, Qiao Yanjiang","doi":"10.1016/S1876-3553(12)60024-6","DOIUrl":null,"url":null,"abstract":"<div><p>This study was aimed at evaluating the metabolites of aconitine by quantum chemistry calculation. The geometries of possible metabolites were optimized by using the density functional theory at B3LYP/6-31G(d) level. The energies of possible metabolites and hydrolysis reactions were obtained. Solvation effects were calculated by using IEFPCM. A comparison among the four possible reaction energies showed that the metabolites of aconitine were identified as 16-O-demethylaconitine and 16-O-demethylbenzoylaconine. The energy difference of possible metabolites was increased in the aqueous solution. It was concluded that the metabolites identified by quantum chemistry calculation are the same as those deduced by fragmentation regularity of mass spectrometry. Metabolites of aconitine can be studied by a combination of HPLC-MS<sup>n</sup> and quantum chemistry calculation.</p></div>","PeriodicalId":101287,"journal":{"name":"World Science and Technology","volume":"13 5","pages":"Pages 792-795"},"PeriodicalIF":0.0000,"publicationDate":"2011-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1876-3553(12)60024-6","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"World Science and Technology","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1876355312600246","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
This study was aimed at evaluating the metabolites of aconitine by quantum chemistry calculation. The geometries of possible metabolites were optimized by using the density functional theory at B3LYP/6-31G(d) level. The energies of possible metabolites and hydrolysis reactions were obtained. Solvation effects were calculated by using IEFPCM. A comparison among the four possible reaction energies showed that the metabolites of aconitine were identified as 16-O-demethylaconitine and 16-O-demethylbenzoylaconine. The energy difference of possible metabolites was increased in the aqueous solution. It was concluded that the metabolites identified by quantum chemistry calculation are the same as those deduced by fragmentation regularity of mass spectrometry. Metabolites of aconitine can be studied by a combination of HPLC-MSn and quantum chemistry calculation.
本研究旨在通过量子化学计算对乌头碱的代谢产物进行评价。利用B3LYP/6-31G(d)水平的密度泛函理论对可能代谢物的几何形状进行优化。得到了可能的代谢产物和水解反应的能量。用IEFPCM计算了溶剂化效应。4种可能的反应能比较表明，乌头碱的代谢产物为16- o -去甲基乌头碱和16- o -去甲基苯甲酰乌头碱。水溶液中可能代谢物的能量差增大。结果表明，量子化学计算鉴定的代谢物与质谱破碎规律推断的代谢物一致。用高效液相色谱- msn和量子化学计算相结合的方法研究乌头碱的代谢产物。
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