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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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新型三唑类抗真菌活性化合物毛细管电泳手性拆分及手性识别机理分子模拟研究
DOI: 10.3724/SP.J.1096.2012.10961, PP. 1031-1036
Keywords: 毛细管电泳,三唑类,手性拆分,分子模拟
Abstract:
研究了7种新型三唑类抗真菌活性化合物的毛细管电泳法手性分离,利用计算机辅助分子模拟技术研究拆分机理。考察了8种中性环糊精手性添加剂,只有2,6-二甲基-β-环糊精对7种活性化合物都有手性识别能力。在30mmol/LNaH2PO4缓冲液中含2,6-二甲基-β-环糊精30mmol/L,用H3PO4调至pH2.2,温度20℃,电压20kV,在此条件下7种活性化合物都能达到手性分离,其中4种活性化合物能达到基线分离(Rs>1.5)。应用计算机辅助分子模拟软件DiscoveryStudio2.5/Sybyl/Gold模拟2,6-二甲基-β-环糊精与7种活性化合物主客体包结过程,并计算相互结合能,探讨手性识别机理,发现拆分结果与结合能的差异有关,结合能差异越大拆分结果越好。
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