Three dimensional structure prediction and proton nuclear magnetic resonance analysis of toxic pesticides in human blood plasma

The purpose of this study was to investigate the nuclear magnetic resonance （NMR） assignments of hydrolyzed products extracted from human blood plasma. The correlations between chemical, functional and structural prop- erties of highly toxic pesticides were investigated using the PreADME analysis. We observed that toxic pesticides possessed higher molecular weight and, more hydrogen bond donors and acceptors when compared with less toxic pesticides. The occurrence of functional groups and structural properties was analyzed using ~H-NMR. The ~H- NMR spectra of the phosphomethoxy class of pesticides were characterized by methyl resonances at 3.7-3.9 ppm （8） with the coupling constants of 11-16 Hz （Je-cns）. In phosphoethoxy pesticides, the methyl resonance was about 1.4 ppm （8） with the coupling constant of 10 Hz （Je-cH2） and the methylene resonances was 4.2-4.4 ppm （8） with the coupling constant of 0.8 Hz （Jp-cH3）, respectively. Our study shows that the values of four parameters such as chemical shift, coupling constant, integration and relaxation time correlated with the concentration of toxic pesticides, and can be used to characterise the proton groups in the molecular structures of toxic pesticides.

基于^(1)H-NMR代谢组学分析山楂不同炮制品对食积症的影响

目的:采用~1H-NMR技术的血清代谢组学方法,并结合传统生化指标分析,研究炮制对山楂促消化作用的影响。方法:实验动物喂饲特制高蛋白、高热量饲料复制食积模型,以小鼠小肠推进率和大鼠胃肠道激素水平作为药效学指标,应用~1H-NMR测定大鼠血清,结合多元统计分析方法对比给予大鼠净山楂、炒山楂、焦山楂后血清代谢物的变化,比较各炮制品对食积模型大鼠的治疗作用。结果:山楂各炮制品组对于食积因素引起的小鼠肠推进障碍及胃肠激素分泌紊乱均有改善作用,且以焦山楂组改善效果最为显著。大鼠血清代谢组学结果显示,模型组与空白组存在明显的代谢差异,根据S-plot图的变量重要性投影(VIP)值、单因素ANOVA以及受试者工作特征曲线(ROC曲线)下的面积(AUC)筛选出3-羟基丁酸,甘油磷酰胆碱(GPC),N-乙酰糖蛋白,O-乙酰糖蛋白,氧化三甲胺,丙氨酸,乙酸,谷氨酸,谷氨酰胺,肌酸,亮氨酸,乳酸,葡萄糖共13个与食积相关的生物标志物。比较给药后山楂各炮制品组引起的代谢变化,发现焦山楂组对O-乙酰糖蛋白、谷氨酰胺和GPC的回调趋势更接近空白组,其余代谢产物组成与净山楂组和炒山楂组基本一致。结论:山楂炮制后消食导滞作用存在一定差异,焦山楂改善食积疗效最为显著,可能主要通过调节胃肠动力障碍及能量代谢等发挥作用。

Prediction of Metabolic Disorders Using NMR-Based Metabolomics:The Shanghai Changfeng Study

A metabolically healthy status,whether obese or not,is a transient stage with the potential to develop into metabolic disor-ders during the course of life.We investigated the incidence of metabolic disorders in 1078 metabolically healthy Chinese adults from the Shanghai Changfeng Study and looked for metabolites that discriminated the participants who would develop metabolic disorders in the future.Participants were divided into metabolically healthy overweight/obesity(MHO)and meta-bolically healthy normal weight(MHNW)groups according to their body mass index(BMI)and metabolic status.Their serum metabolomic profile was measured using a ^(1)H nuclear magnetic resonance spectrometer(^(1)H-NMR).The prevalence of diabetes,hypertriglyceridemia,hypercholesterolemia and metabolic syndrome was similar between the MHNW and MHO participants at baseline.After a median of 4.2 years of follow-up,more MHO participants became metabolically unhealthy than MHNW participants.However,a subgroup of MHO participants who remained metabolically healthy(MHO→MHO)had a similar prevalence of metabolic disorders as the MHNW participants at the follow-up examination,despite a signifi-cant reduction in their serum concentrations of high-density lipoprotein(HDL)and an elevation in valine,leucine,alanine and tyrosine.Further correlation analysis indicated that serum intermediate-density lipoprotein(IDL)and very low-density lipoprotein cholesterol(VLDL-CH)might be involved in the transition from metabolically healthy to unhealthy status and could be valuable to identify the MHNW and MHO with increased metabolic risks.

一维核磁共振氢谱法在肺炎链球菌多糖结合疫苗检定中的应用

目的 探讨一维核磁共振氢谱(one dimensional nuclear magnetic resonance hydrogen spectrum,^(1)H-NMR)在肺炎链球菌多糖结合疫苗检定中的应用。方法 采用^(1)H-NMR法对9V、14、6A、11A型肺炎链球菌精制多糖、降解多糖、活化多糖、多糖衍生物、多糖结合原液进行结构表征,对比特征基团的结构差异。结果 9V、14、6A、11A型肺炎链球菌降解多糖、活化多糖、多糖衍生物及多糖结合原液与肺炎球链菌多糖标准品指纹区结构一致,表明肺炎链球菌多糖在降解、活化、衍生过程中多糖结构完整性未受影响。结论 ^(1)H-NMR法可用于肺炎链球菌多糖及其多糖降解、活化、衍生过程中的结构表征,该方法可有效地对肺炎链球菌多糖结合疫苗进行质量控制。