scholarly journals The Combination of UHPLC-HRMS and Molecular Networking Improving Discovery Efficiency of Chemical Components in Chinese Classical Formula

2021 ◽  
Author(s):  
Xiaoxia Xue ◽  
Qishu Jiao ◽  
Runa Jin ◽  
Xueyuan Wang ◽  
Shougang Shi ◽  
...  
Keyword(s):  
Ion Trap ◽  
High Resolution Mass Spectrometry ◽  
Herbal Medicines ◽  
Complex Mixture ◽  
Rapid Identification ◽  
Chemical Components ◽  
Steroidal Saponins ◽  
Classical Formula ◽  
Molecular Networking ◽  
Triterpenoid Saponins

Abstract Background It is essential to identify the chemical components for the quality control methods establishment of Chinese Classical Formula (CCF). However, CCF are complex mixture of several herbal medicines with huge number of different compounds and they are not equal to the combination of chemical components from each herb due to particular formula ratio and preparation techniques. Therefore, it is time-consuming to identify compounds in a CCF by analyzing the LC-MS/MS data one by one, especially for unknown components. Methods An ultra-high pressure liquid chromatography-linear ion trap-orbitrap high resolution mass spectrometry (UHPLC-LTQ-Orbitrap-MS/MS) approach was developed to comprehensively profile and characterize multi-components in CCF with Erdong decoction composed of eight herbal medicines as an example. Then the MS data of Erdong decoction was analyzed by MS/MS-based molecular networking and these compounds with similar structures were connected to each other into a cluster in the network map. Then the unknown compounds connected to known compounds in a cluster of the network map were identified due to their similar structures. Results Based on the clusters in the molecular networking, 113 compounds were rapidly identified from Erdong decoction for the first time, which including steroidal saponins, triterpenoid saponins, flavone O-glycosides and flavone C-glycosides. Conclusion MS/MS-based molecular networking technique is very useful for the rapid identification of components in CCF. In Erdong decoction, this method was very suitable for the identification of major steroidal saponins, triterpenoid saponins, and flavone C-glycosides.

scholarly journals The combination of UHPLC-HRMS and molecular networking improving discovery efficiency of chemical components in Chinese Classical Formula

2021 ◽  
Vol 16 (1) ◽  
Author(s):  
Xiaoxia Xue ◽  
Qishu Jiao ◽  
Runa Jin ◽  
Xueyuan Wang ◽  
Pengyue Li ◽  
...  
Keyword(s):  
Ion Trap ◽  
High Resolution Mass Spectrometry ◽  
Herbal Medicines ◽  
Complex Mixture ◽  
Rapid Identification ◽  
Chemical Components ◽  
Steroidal Saponins ◽  
Classical Formula ◽  
Molecular Networking ◽  
Triterpenoid Saponins

Abstract Background It is essential to identify the chemical components for the quality control methods establishment of Chinese Classical Formula (CCF). However, CCF are complex mixture of several herbal medicines with huge number of different compounds and they are not equal to the combination of chemical components from each herb due to particular formula ratio and preparation techniques. Therefore, it is time-consuming to identify compounds in a CCF by analyzing the LC–MS/MS data one by one, especially for unknown components. Methods An ultra-high pressure liquid chromatography-linear ion trap-orbitrap high resolution mass spectrometry (UHPLC-LTQ-Orbitrap-MS/MS) approach was developed to comprehensively profile and characterize multi-components in CCF with Erdong decoction composed of eight herbal medicines as an example. Then the MS data of Erdong decoction was analyzed by MS/MS-based molecular networking and these compounds with similar structures were connected to each other into a cluster in the network map. Then the unknown compounds connected to known compounds in a cluster of the network map were identified due to their similar structures. Results Based on the clusters of the molecular networking, 113 compounds were rapidly tentative identification from Erdong decoction for the first time in the negative mode, which including steroidal saponins, triterpenoid saponins, flavonoid O-glycosides and flavonoid C-glycosides. In addition, 10 alkaloids were tentatively identified in the positive mode from Nelumbinis folium by comparison with literatures. Conclusion MS/MS-based molecular networking technique is very useful for the rapid identification of components in CCF. In Erdong decoction, this method was very suitable for the identification of major steroidal saponins, triterpenoid saponins, and flavonoid C-glycosides.

scholarly journals Pharmaceutical Analysis of An Anti-Diabetic Formulation: Kimshukatvagadi Ghana Capsule

2021 ◽  
Vol 12 (2) ◽  
pp. 247-250
Author(s):  
Garima Singh ◽  
Shailesh V Deshpande ◽  
Rinjin G Krishna
Keyword(s):  
High Performance ◽  
Curcuma Longa ◽  
Large Population ◽  
Herbal Medicines ◽  
Chemical Components ◽  
Butea Monosperma ◽  
Solvent Systems ◽  
Strychnos Potatorum ◽  
Layer Chromatography ◽  
Salacia Reticulata

Ayurveda is one of the oldest and holistic science. Herbal medicines have a long therapeutic history; serving many of the health needs of large population of the world. However, the quality control and assurance remains as a challenge due to the high discrepancy of chemical components involved. In Ayurvedic texts, several formulations have been mentioned in Prameha (Diabetes Mellitus). Kimshukatvagadi is one such formulation mentioned in Sahasrayoga Vati Prakarana adhyaya. It contains Palash (Butea monosperma Lam.), Haridra (Curcuma longa L.), Amalaki (Emblica officinalis L.), Kataka (Strychnos potatorum L.f.), Vairi (Salacia reticulata Wight). Kimshukatvagadi Vati was converted into Ghana to increase its potency and then it was sealed into Capsule for increasing the shelf life, making it easy to dispense, dose fixation etc. Kimshukatvagadi Ghana Capsule was subjected to organoleptic analysis, phytochemical and qualitative analysis to detect the presence of various functional groups, and to high performance thin layer chromatography (HPTLC) examination by optimizing the solvent systems.

scholarly journals The Complexity of Tobacco and Tobacco Smoke

2011 ◽  
Vol 24 (5) ◽  
pp. 215-232 ◽  
Author(s):  
TA Perfetti ◽  
A Rodgman
Keyword(s):  
Tobacco Smoke ◽  
Complex Mixture ◽  
Operational Definition ◽  
Biological Properties ◽  
Complex Mixtures ◽  
Chemical Components ◽  
Detailed Knowledge ◽  
Polycyclic Aromatic ◽  
Definition Of ◽  
Risk Potential

AbstractTobacco and tobacco smoke are both complex mixtures. We previously reported 8430 unique chemical components identified in these complex mixtures but two years later our updated number was 8889. Addition of unlisted isomers raised these numbers to 8622 and 9081, respectively. Our previous number of 4994 identified tobacco components is now 5229; our previous number of 5315 identified tobacco smoke components is now 5685. An operational definition of a complex mixture is as follows: A complex mixture is a characterizable substance containing many chemical components (perhaps thousands) in inexact proportions.Detailed knowledge of the amount and type of each component within the substance is uncertain even with today's analytical technology. Although it has been estimated that as many as 100000 components are present in these complex mixtures, their analyses indicate that the vast majority of the mass of each of these complex mixtures accounts for the 8430 compounds reported previously. Over 98.7% of the mass of tobacco has been accounted for in terms of identified components in tobacco. Greater than 99% of the mass of whole smoke has been accounted for based on identified chemical components. Certainly, many more tobacco and tobacco smoke components are present in these complex mixtures but the total mass of these components obviously is quite small.One of the significant challenges we face as a scientific community is addressing the problems of determining the risk potential of complex mixtures. Many issues are associated with toxicological testing of the complex mixture of tobacco smoke. Conducting valid experiments and interpreting the results of those experiments can be quite difficult. Not only is the test agent a complex mixture but also the tests are performed on species that have complicated life-processes. Interpretations of test results are often paradoxical. Significant progress has been made in the toxicological evaluations of complex mixtures in the last 80 years. The challenges we face in terms of testing the biological properties of tobacco smoke are substantial. The statement by DIPPLE et al. in their summary of the research on polycyclic aromatic hydrocarbons from the 1930s through 1980 is equally true today for the cigarette smoke situation:…many important questions remain unanswered…many questions persist despite the considerable progress that has been made.

scholarly journals Preventive Effect of Flavonol Derivatives Abundant Sanglan Tea on Long-Term High-Fat-Diet-Induced Obesity Complications in C57BL/6 Mice

Nutrients ◽  
2018 ◽  
Vol 10 (9) ◽  
pp. 1276 ◽  
Author(s):  
Ponmari Guruvaiah ◽  
Huimin Guo ◽  
Daxiang Li ◽  
Zhongwen Xie
Keyword(s):  
High Fat Diet ◽  
High Resolution Mass Spectrometry ◽  
Underlying Mechanism ◽  
Food Supplement ◽  
Chemical Components ◽  
Preventive Effect ◽  
High Fat ◽  
Alcoholic Fatty Liver ◽  
Ultrahigh Performance Liquid Chromatography ◽  
Blood Glucose Elevation

Sanglan Tea (SLT) is a Chinese medicine-based formulation that is consumed as a health drink for the effective management of obesity-associated complications. However, its chemical components and mechanism of action in the prevention of hepatic steatosis and obesity-related impairments have been uncertain. In this study, we aimed to unveil the chemical profile of SLT and to explore its preventive mechanism in high-fat-diet-induced non-alcoholic fatty liver disease (NAFLD) and obesity-related consequences in C57BL/6 mice. Ultrahigh-performance liquid chromatography (UHPLC) coupled to a quadrupole-orbitrap high-resolution mass spectrometry (MS) analysis of SLT indicated that analogs of quercetin and kaempferol are major compounds of flavonoids in SLT. A dietary supplement of SLT efficiently managed the blood glucose elevation, retained the serum total cholesterol (TC), LDL-cholesterol (LDL-C), and triglyceride (TG) levels, as well as aspartate aminotransferase (AST) and alanine aminotransferase (ALT) activity, and reduced the fat storage in the liver induced by a high-fat diet. The underlying mechanism of this preventive effect is hypothesized to be related to the inhibition of over-expression of lipogenesis and adipogenesis-related genes. Overall, this study suggests that SLT, being rich in quercetin and kaempferol analogs, could be a potential food supplement for the prevention of high-fat-diet-induced NAFLD and obesity-related complications.

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