The a-amino acid derivatives constitute a class of compounds of particular medicinal and synthetic attention and considerable interest has been devoted to their synthesis in recent years.In the present work,we develop...The a-amino acid derivatives constitute a class of compounds of particular medicinal and synthetic attention and considerable interest has been devoted to their synthesis in recent years.In the present work,we develop the computational study of the synthesis reaction of new pyrazolyl a-amino esters derivatives using the Gaussian 09based on the DET/B3LYP density functional theorv method,with the base 6-31G(d.p)to ensure the possibility of carrying out these reactions within the laboratory of synthesis.Indeed,this research has encouraged us to establish an economical synthesis strategy of these products in overall vields of 73.5%to 87%to have access to new active biomolecule through the O-alkvlation reaction between methyl a-azidoglycinate N-benzoylated and primary pyrazole alcohols(3,5-dimethyl-1 H-pyrazol-1-yl)methanol,(1H-pyrazol-1-yl)methanol and(3-ethoxy-5-methyl-1H-pyrazol-1yl)methanoll under different operating conditions.The structure of the prepared heterocyclic systems was characterized by conventional spectroscopic techniques,like H NMR.I3℃NMR,and MS.The results revealed that the experimental study is in good correlation with the computational one.展开更多
目的:基于指纹图谱和网络药理学方法,分析预测白花蛇舌草[Oldenlandia diffusa(Willd.)Roxb,ODWR]的质量标志物(quality markers,Q-Marker)。方法:利用HPLC建立ODWR指纹图谱,确认共有峰;通过对照品比对和HPLC-ESI-Q-TOF-MS对共有峰进行...目的:基于指纹图谱和网络药理学方法,分析预测白花蛇舌草[Oldenlandia diffusa(Willd.)Roxb,ODWR]的质量标志物(quality markers,Q-Marker)。方法:利用HPLC建立ODWR指纹图谱,确认共有峰;通过对照品比对和HPLC-ESI-Q-TOF-MS对共有峰进行鉴定;运用网络药理学筛选和分析ODWR共有成分及炎症、肿瘤作用靶点和通路,构建“药物-成分-靶点-通路”网络,预测ODWR潜在Q-Marker;使用Auto Dock Vina软件对ODWR潜在的Q-Marker与关键靶点进行分子对接验证。结果:槲皮素-3-O-[2-O-(6-O-E-阿魏酰基)-β-D-吡喃葡糖苷]-β-D-吡喃半乳糖苷、(E/Z)-6-O-香豆酰鸡屎藤次苷甲酯、(E/Z)-6-O-阿魏酰鸡屎藤次苷甲酯成分为ODWR潜在的Q-Marker,主要通过作用于PIK3R1、NFKB1、HRAS等靶点,调控Pathways in cancer、Proteoglycans in cancer、Focal adhesion等信号通路,发挥抗炎、抗肿瘤等作用。结论:槲皮素-3-O-[2-O-(6-O-E-阿魏酰基)-β-D-吡喃葡糖苷]-β-D-吡喃半乳糖苷、(E/Z)-6-O-香豆酰鸡屎藤次苷甲酯、(E/Z)-6-O-阿魏酰鸡屎藤次苷甲酯成分可作为ODWR潜在Q-Marker。本研究为ODWR质量控制和评价提供参考,同时也为其抗炎、抗肿瘤活性成分及作用机制研究奠定基础。展开更多
基金Supported by the Centre National de la Recherche Scientifique et Techniques,Rabat,Morocco(No.PROTARS D13/03).
文摘The a-amino acid derivatives constitute a class of compounds of particular medicinal and synthetic attention and considerable interest has been devoted to their synthesis in recent years.In the present work,we develop the computational study of the synthesis reaction of new pyrazolyl a-amino esters derivatives using the Gaussian 09based on the DET/B3LYP density functional theorv method,with the base 6-31G(d.p)to ensure the possibility of carrying out these reactions within the laboratory of synthesis.Indeed,this research has encouraged us to establish an economical synthesis strategy of these products in overall vields of 73.5%to 87%to have access to new active biomolecule through the O-alkvlation reaction between methyl a-azidoglycinate N-benzoylated and primary pyrazole alcohols(3,5-dimethyl-1 H-pyrazol-1-yl)methanol,(1H-pyrazol-1-yl)methanol and(3-ethoxy-5-methyl-1H-pyrazol-1yl)methanoll under different operating conditions.The structure of the prepared heterocyclic systems was characterized by conventional spectroscopic techniques,like H NMR.I3℃NMR,and MS.The results revealed that the experimental study is in good correlation with the computational one.
文摘目的:基于指纹图谱和网络药理学方法,分析预测白花蛇舌草[Oldenlandia diffusa(Willd.)Roxb,ODWR]的质量标志物(quality markers,Q-Marker)。方法:利用HPLC建立ODWR指纹图谱,确认共有峰;通过对照品比对和HPLC-ESI-Q-TOF-MS对共有峰进行鉴定;运用网络药理学筛选和分析ODWR共有成分及炎症、肿瘤作用靶点和通路,构建“药物-成分-靶点-通路”网络,预测ODWR潜在Q-Marker;使用Auto Dock Vina软件对ODWR潜在的Q-Marker与关键靶点进行分子对接验证。结果:槲皮素-3-O-[2-O-(6-O-E-阿魏酰基)-β-D-吡喃葡糖苷]-β-D-吡喃半乳糖苷、(E/Z)-6-O-香豆酰鸡屎藤次苷甲酯、(E/Z)-6-O-阿魏酰鸡屎藤次苷甲酯成分为ODWR潜在的Q-Marker,主要通过作用于PIK3R1、NFKB1、HRAS等靶点,调控Pathways in cancer、Proteoglycans in cancer、Focal adhesion等信号通路,发挥抗炎、抗肿瘤等作用。结论:槲皮素-3-O-[2-O-(6-O-E-阿魏酰基)-β-D-吡喃葡糖苷]-β-D-吡喃半乳糖苷、(E/Z)-6-O-香豆酰鸡屎藤次苷甲酯、(E/Z)-6-O-阿魏酰鸡屎藤次苷甲酯成分可作为ODWR潜在Q-Marker。本研究为ODWR质量控制和评价提供参考,同时也为其抗炎、抗肿瘤活性成分及作用机制研究奠定基础。
