OBJECTIVE ″-omics″study represents an unbiased perspective to examine the bio-system to discover the novel biomarker(s)which might be overlooked when targeted analysis is performed instead.Urine,due to its ease of c...OBJECTIVE ″-omics″study represents an unbiased perspective to examine the bio-system to discover the novel biomarker(s)which might be overlooked when targeted analysis is performed instead.Urine,due to its ease of collection,minimal invasion involved and rich information of the downstream metabolites,has been extensively studied.Fermentum rubrum(Hongqu,HQ capsules)is a well-known traditional medicine with the claimed slimming effect which could be related to the reduction in the deposition of total cholesterol and glycerides.Lack in sufficient clinical evidence is always one of the leading reasons that hamper traditional medicines from gaining world-wide recognition.In our pursuit of scientific support for HQ capsules in managing obesity,we aim to examine the alteration of urinary metabolites in this small-scale human clinical research.METHODS 6 Chinese subjects were included and exposed to short-term administration of HQ capsules for 3d,twice daily,two capsules each dosing.The urine samples were collected for three days prior to the dosing and on the day following the last dosing.In total,96 urine samples were collected and then separated on hydrophilic interaction chromatography(HILIC)and analyzed by Agilent 6550 ESI-Quadrupoletime-of-flight(QTOF)mass spectrometer.RESULTS Under positive mode,two compounds were found to be present only in post-dosing urine,and one compound was significantly lowered in post-dosing samples.Those two compounds might be associated with the administered HQ capsules,which is formulated with multiherbal constituents.CONCLUSION Further elucidation on the structures of these compounds is needed to enable better understanding of the mechanism of HQ capsules in managing obesity.展开更多
采用UHPLC-QTOF-MS技术分析大鼠灌胃给予止咳宝片后的血浆生物样本。首先,在正、负离子模式下分别全扫描,通过信息依赖采集触发子离子的采集,每一循环采集8个最强峰的二级质谱图。采集时进行,实时多重质量亏损和动态背景扣除。其次,应用...采用UHPLC-QTOF-MS技术分析大鼠灌胃给予止咳宝片后的血浆生物样本。首先,在正、负离子模式下分别全扫描,通过信息依赖采集触发子离子的采集,每一循环采集8个最强峰的二级质谱图。采集时进行,实时多重质量亏损和动态背景扣除。其次,应用Metabolite Pilot 2.0软件对止咳宝片君药罂粟壳,配伍药物甘草中主要化学成分为目标建立分析模型,分析各成分的保留时间、精确分子质量、二级质谱信息,对代谢产物进行解析。鉴定5个阿片类生物碱、甘草苷和甘草酸,及其相关代谢产物31个。5种阿片类生物碱、甘草苷和甘草酸在大鼠体内的代谢途径包括葡萄糖醛酸化、硫酸化、脱甲基化、脱氨基甲基后羧基化、水解等。本文从定性角度对复方中药制剂中主要活性成分的体内代谢开展研究,并与已有单一化学药物代谢途径比较,为进一步阐明止咳宝片或含罂粟壳、甘草类复方中药制剂体内代谢过程提供基础。展开更多
文摘目的:基于超高效液相色谱串联四极杆飞行时间质谱(UHPLC-QTOF-MS^(E))分析并经数字量化处理,结合随机森林(Random Forest,RF)算法构建数据辨识模型,以实现中华草龟、巴西龟、台湾龟、鳄鱼龟、鳖甲基原的数字化鉴定。方法:经样品预处理后,对不同来源、不同批次的龟甲进行UPLC-QTOF-MS^(E)分析,并以混合样品为基准进行峰位校正、提取并经量化处理,获取反映多肽离子信息的精确质量数-保留时间数据对(Exact Mass Retention Time,EMRT)。然后基于信息增益率的特征筛选获取重要多肽离子信息,结合随机森林(RF)算法进行数据建模,同时基于内部交叉验证中的准确率(Acc)、精确率(P)、曲线下面积(AUC)等参数进行模型评价。最后基于最优模型进行龟甲基原的鉴定验证分析。结果:基于信息增益率的特征筛选,得到71个特征多肽信息,建立的RF模型具有优秀的辨识效果,准确率、精确率以及AUC均大于0.950且外部鉴定验证的正确率为100.0%。结论:基于UHPLC-QTOF-MS^(E)分析,并结合RF算法能够高效准确地实现不同来源龟甲基原的数字化鉴定,可为龟甲的质量控制及基原考证提供参考和帮助。
基金The project supported by Temasek Polytechnic DRP project grant
文摘OBJECTIVE ″-omics″study represents an unbiased perspective to examine the bio-system to discover the novel biomarker(s)which might be overlooked when targeted analysis is performed instead.Urine,due to its ease of collection,minimal invasion involved and rich information of the downstream metabolites,has been extensively studied.Fermentum rubrum(Hongqu,HQ capsules)is a well-known traditional medicine with the claimed slimming effect which could be related to the reduction in the deposition of total cholesterol and glycerides.Lack in sufficient clinical evidence is always one of the leading reasons that hamper traditional medicines from gaining world-wide recognition.In our pursuit of scientific support for HQ capsules in managing obesity,we aim to examine the alteration of urinary metabolites in this small-scale human clinical research.METHODS 6 Chinese subjects were included and exposed to short-term administration of HQ capsules for 3d,twice daily,two capsules each dosing.The urine samples were collected for three days prior to the dosing and on the day following the last dosing.In total,96 urine samples were collected and then separated on hydrophilic interaction chromatography(HILIC)and analyzed by Agilent 6550 ESI-Quadrupoletime-of-flight(QTOF)mass spectrometer.RESULTS Under positive mode,two compounds were found to be present only in post-dosing urine,and one compound was significantly lowered in post-dosing samples.Those two compounds might be associated with the administered HQ capsules,which is formulated with multiherbal constituents.CONCLUSION Further elucidation on the structures of these compounds is needed to enable better understanding of the mechanism of HQ capsules in managing obesity.
文摘采用UHPLC-QTOF-MS技术分析大鼠灌胃给予止咳宝片后的血浆生物样本。首先,在正、负离子模式下分别全扫描,通过信息依赖采集触发子离子的采集,每一循环采集8个最强峰的二级质谱图。采集时进行,实时多重质量亏损和动态背景扣除。其次,应用Metabolite Pilot 2.0软件对止咳宝片君药罂粟壳,配伍药物甘草中主要化学成分为目标建立分析模型,分析各成分的保留时间、精确分子质量、二级质谱信息,对代谢产物进行解析。鉴定5个阿片类生物碱、甘草苷和甘草酸,及其相关代谢产物31个。5种阿片类生物碱、甘草苷和甘草酸在大鼠体内的代谢途径包括葡萄糖醛酸化、硫酸化、脱甲基化、脱氨基甲基后羧基化、水解等。本文从定性角度对复方中药制剂中主要活性成分的体内代谢开展研究,并与已有单一化学药物代谢途径比较,为进一步阐明止咳宝片或含罂粟壳、甘草类复方中药制剂体内代谢过程提供基础。
