利用固相萃取分离和核磁共振技术(nuclear magnetic resonance,NMR)对人体尿液中的代谢物进行了较为系统的研究.通过对人体尿液样品固相萃取后分离得到的五个组分1HNMR,同核二维氢谱(correlation spectroscopy,COSY)和全相关谱(total correlation spectroscopy,TOCSY),异核相关光谱(heteronuclear single quantum correlation,HSQC和Heteronuclear muptiple bond correlation,HMBC),J-分解谱(J-resolvedspectroscopic,J-RES)的谱图分析,解析出了74种化合物的1H和13C化学位移,并对一维1H谱的多数谱峰进行了有效指认.
Flavonoids are endocrine disrupting compounds that occur ubiquitously in foods of plant origin.The Three-Dimensional Quantitative Structure-Activity Relationships (3D-QSAR) model based on ligand-receptor docking is established between 20 flavonoids and estrogen receptor alpha (ERα),which may provide further theoretical basis for research on the relationship between flavones and estrogen.Comparative molecular field analysis (CoMFA) was employed and the best results of cross-validation and non cross validation were 0.845 and 0.988,respectively.Correspondingly,molecular similarity index analysis (CoMSIA) was employed and the results of cross-validation and non cross validation were 0.670 and 0.990,respectively.The CoMFA/CoMSIA and docking results reveal the structural features for estrogen activity and key amino acid residues in binding pocket,and provide an insight into the interaction between the ligands and these amino acid residues.
Nuclear magnetic resonance (NMR) spectroscopic analysis of metabonome/metabolome has widespread applications in biomedical science researches. However, most of NMR resonances for urinary metabolites remain to be fully assigned. In the present study, human urine samples from two healthy volunteers were pre-treated with C18 solid-phase extraction and the resultant 5 sub-fractions were subjected to one- and two-dimensional NMR studies, including 1H J-Resolved, 1H-1H COSY, 1H-1H TOCSY, 1H-13C HSQC, and HMBC 2D NMR. More than 70 low molecular weight metabolites were identified, and complete assignments of 1H and 13C resonances including many complex coupled spin systems were obtained.
