The analysis of active compounds in Flos Chrysanthemi Indici by UHPLC Q exactive HF hybrid Quadrupole-Orbitrap MS and comprehensive quality assessment of its preparation

2021 ◽  
Author(s):  
Tingting Dai ◽  
Guoxiang Sun
Keyword(s):  
Antioxidant Activity ◽  
Correlation Analysis ◽  
Quality Assessment ◽  
Active Compounds ◽  
Q Exactive ◽  
Orbitrap Ms

Active compounds’ analysis between Flos Chrysanthemi Indici (FCI) and its preparation (FCIP), and the comprehensive quality assessment of its preparation as well as the correlation analysis between the antioxidant activity and fingerprint.

scholarly journals Identifying of Anti-Thrombin Active Components From Curcumae Rhizoma by Affinity-Ultrafiltration Coupled With UPLC-Q-Exactive Orbitrap/MS

2021 ◽  
Vol 12 ◽  
Author(s):  
Zhenwei Lan ◽  
Ying Zhang ◽  
Yue Sun ◽  
Lvhong Wang ◽  
Yuting Huang ◽  
...  
Keyword(s):  
Quality Control ◽  
Molecular Docking ◽  
Targeted Therapy ◽  
Screening Method ◽  
Active Ingredients ◽  
Active Compounds ◽  
Q Exactive ◽  
Orbitrap Ms

Recent studies concerning products that originate from natural plants have sought to clarify active ingredients, which both explains the mechanisms of the function and aids in quality control during production. As a traditional functional plant, Curcumae Rhizoma (CR) has been proven to be effective in promoting blood circulation and removing blood stasis. However, the components that play a role in its huge compound library are still unclear. The present study aimed to develop a high-throughput screening method to identify thrombin inhibitors in CR and validate them by in vitro and in vivo experiments. The effect of CR on thrombin in HUVECs cells was determined by ELISA, then an affinity-ultrafiltration-UPLC-Q-Exactive Orbitrap/MS approach was applied. Agatroban and adenosine were used as positive and negative drugs respectively to verify the reliability of the established method. The in vitro activity of the compounds was determined by specific substrate S-2238. The in vivo effect of the active ingredients was determined using zebrafish. Molecular docking was used to understand the internal interactions between compounds and enzymes. ELISA results showed that CR had an inhibitory effect on thrombin. The screening method established in this paper is reliable, by which a total of 15 active compounds were successfully identified. This study is the first to report that C7, 8, and 11 have in vitro thrombin-inhibitory activity and significantly inhibit thrombosis in zebrafish models at a safe dose. Molecular docking studies were employed to analyze the possible active binding sites, with the results suggesting that compound 16 is likely a better thrombin inhibitor compared with the other compounds. Based on the affinity-ultrafiltration-UPLC-Q-Exactive Orbitrap/MS approach, a precisely targeted therapy method using bio-active compounds from CR might be successfully established, which also provides a valuable reference for targeted therapy, mechanism exploration, and the quality control of traditional herbal medicine.

Exploring the Active Compounds of Traditional Mongolian Medicine Agsirga in Intervention of Novel Coronavirus (2019-nCoV) Based on HPLC-Q-Exactive-MS/MS and Molecular Docking Method

2020 ◽  
Author(s):  
Jie Cheng ◽  
Yuchen Tang ◽  
Baoquan Bao ◽  
Ping Zhang
Keyword(s):  
Mass Spectrometry ◽  
Molecular Docking ◽  
High Resolution ◽  
Mass Spectra ◽  
High Resolution Mass Spectrometry ◽  
Structural Formula ◽  
Active Compounds ◽  
High Resolution Mass ◽  
Q Exactive ◽  
Resolution Mass

<p><a></a><a></a><a></a><a><b>Objective</b></a>: To screen all compounds of Agsirga based on the HPLC-Q-Exactive high-resolution mass spectrometry and find potential inhibitors that can respond to 2019-nCoV from active compounds of Agsirga by molecular docking technology.</p> <p><b>Methods</b>: HPLC-Q-Exactive high-resolution mass spectrometry was adopted to identify the complex components of Mongolian medicine Agsirga, and separated by the high-resolution mass spectrometry Q-Exactive detector. Then the Orbitrap detector was used in tandem high-resolution mass spectrometry, and the related molecular and structural formula were found by using the chemsipider database and related literature, combined with precise molecular formulas (errors ≤ 5 × 10<sup>−6</sup>) , retention time, primary mass spectra, and secondary mass spectra information, The fragmentation regularities of mass spectra of these compounds were deduced. Taking ACE2 as the receptor and deduced compounds as the ligand, all of them were pretreated by discover studio, autodock and Chem3D. The molecular docking between the active ingredients and the target protein was studied by using AutoDock molecular docking software. The interaction between ligand and receptor is applied to provide a choice for screening anti-2019-nCoV drugs.</p> <p><b>Result</b>: Based on the fragmentation patterns of the reference compounds and consulting literature, a total of 96 major alkaloids and stilbenes were screened and identified in Agsirga by the HPLC-Q-Exactive-MS/MS method. Combining with molecular docking, a conclusion was got that there are potential active substances in Mongolian medicine Agsirga which can block the binding of ACE2 and 2019-nCoV at the molecular level.</p>

Antioxidant Activity, Inhibition α-Glucosidase of Ethanol Extract of Strychnos nitida G. Don and Identification of Active Compounds

2019 ◽  
Vol 5 (3) ◽  
pp. 11-20
Author(s):  
Stefani Dhale Rale ◽  
Hasim Hasim ◽  
Syamsul Falah
Keyword(s):  
Antioxidant Activity ◽  
Ethyl Acetate ◽  
Ethanol Extract ◽  
Ethyl Acetate Fraction ◽  
Inhibition Activity ◽  
Active Compounds ◽  
Activity Inhibition ◽  
Activity Test ◽  
Ic50 Value ◽  
Treatment Of Diabetes

This study aims to find the treatment of diabetes using natural materials by exploring plants in the province of East Nusa Tenggara. his research was conducted out by extracting the Strychnos nitida G.Don stem using a method of maceration by ethanol 70%. Ethanol extract was then fractionated using n-hexane and ethyl acetate. Simplicia from maceration and fractionation results were then tested for antioxidant activity, α-glucosidase inhibition activity and identification of active compounds. The results showed that ethyl acetate fraction had the lowest IC50 value of 86.83 μg / ml. Results of the α-glucosidase activity test showed that ethyl acetate fraction and n-heksan fraction at 900 ppm had the highest percentage of inhibition of 34.23% and 33.89%. Identification using LCMS/MS method showed that ethyl acetate fraction consist of Benzenemethamine, N, N-dioctyl- as an antioxidantcompound and compound 24-methyl-5-cholestone-hexol as an antidiabetic compound. From the results of this study, we concluded that the extract of kayu ular Strychnos nitida G.Don stem has inhibition activity toward α-glucosidase enzyme.

scholarly journals High-Throughput Identification of Organic Compounds from Polygoni Multiflori Radix Praeparata (Zhiheshouwu) by UHPLC-Q-Exactive Orbitrap-MS

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 3977
Author(s):  
Shaoyun Wang ◽  
Xiaozhu Sun ◽  
Shuo An ◽  
Fang Sang ◽  
Yunli Zhao ◽  
...  
Keyword(s):  
High Performance ◽  
Chemical Constituents ◽  
Water Extract ◽  
Ethanol Extract ◽  
In Vivo Studies ◽  
Polygonum Multiflorum ◽  
Q Exactive ◽  
Orbitrap Ms

Polygoni Multiflori Radix Praeparata (PMRP), as the processed product of tuberous roots of Polygonum multiflorum Thunb., is one of the most famous traditional Chinese medicines, with a long history. However, in recent years, liver adverse reactions linked to PMRP have been frequently reported. Our work attempted to investigate the chemical constituents of PMRP for clinical research and safe medication. In this study, an effective and rapid method was established to separate and characterize the constituents in PMRP by combining ultra-high performance liquid chromatography with hybrid quadrupole-orbitrap mass spectrometry (UHPLC-Q-Exactive Orbitrap-MS). Based on the accurate mass measurements for molecular and characteristic fragment ions, a total of 103 compounds, including 24 anthraquinones, 21 stilbenes, 15 phenolic acids, 14 flavones, and 29 other compounds were identified or tentatively characterized. Forty-eight compounds were tentatively characterized from PMRP for the first time, and their fragmentation behaviors were summarized. There were 101 components in PMRP ethanol extract (PMRPE) and 91 components in PMRP water extract (PMRPW). Simultaneously, the peak areas of several potential xenobiotic components were compared in the detection, which showed that PMRPE has a higher content of anthraquinones and stilbenes. The obtained results can be used in pharmacological and toxicological research and provided useful information for further in vitro and in vivo studies.

scholarly journals Identification of Components in Citri Sarcodactylis Fructus from Different Origins via UPLC-Q-Exactive Orbitrap/MS

ACS Omega ◽  
2021 ◽  
Author(s):  
Kanghui Wang ◽  
Jingyuan Tian ◽  
Yueshan Li ◽  
Mengshi Liu ◽  
Yingxin Chao ◽  
...  
Keyword(s):  
Q Exactive ◽  
Different Origins ◽  
Orbitrap Ms

Construction of H5-Index for Conference Ranking Indicator and its Correlation to ERA

2021 ◽  
Vol 20 (01) ◽  
pp. 2150011
Author(s):  
Worapan Kusakunniran ◽  
Thearith Ponn ◽  
Nuttapol Boonsom ◽  
Suwimol Wahakit ◽  
Kittikhun Thongkanchorn
Keyword(s):  
Correlation Analysis ◽  
Quality Assessment ◽  
Computer Science ◽  
Strong Correlation ◽  
Moderate Correlation ◽  
Data Cleansing ◽  
Rule Based ◽  
Ranking Systems ◽  
Rule Based Approach

This paper develops the Scopus H5-Index rankings, using the field of computer science as a case study. The challenge begins with the inconsistency of conference names. The rule-based approach is invented to automatically clean up duplicate conferences and assign unique pseudo ID for each conference. This data cleansing process is applied on conference names retrieved from both Scopus and ERA/CORE, in order to share common pseudo IDs for the sake of correlation analysis. The proposed data cleansing process is validated using ERA 2010 and CORE 2018 as references and reports the very small errors of 0.6% and 0.4%, respectively. Then, the Scopus H5-Index 2006–2010 and Scopus H5-Index 2014–2018 rankings are constructed and compared with the existing ERA 2010 and CORE 2018 rankings, respectively. The results show that the correlation within the Scopus H5-Index rankings (i.e. Scopus H5-Index 2006–2010 and Scopus H5-Index 2014–2018) is at the top of the moderate correlation band, where the correlation within the ERA/CORE rankings (ERA 2010 and CORE 2018) is at the top of the strong correlation band. While the correlations across ranking systems (i.e. Scopus H5-Index 2006–2010 vs. ERA 2010, and Scopus H5-Index 2014–2018 vs. CORE 2018) are at the bottom and middle of the moderate correlation band. It can be said that the quality assessment using the Scopus H5-Index ranking is more dynamic and quickly up-to-date when compared with the ERA/CORE ranking. Also, these two ranking systems are moderately correlated with each other for both periods of 2010 and 2018.

Characterization of Metabolites of α-mangostin in Bio-samples from SD Rats by UHPLC-Q-Exactive Orbitrap MS

2021 ◽  
Vol 22 ◽  
Author(s):  
Fan Dong ◽  
Shaoping Wang ◽  
Ailin Yang ◽  
Haoran Li ◽  
Pingping Dong ◽  
...  
Keyword(s):  
Metabolic Pathways ◽  
Garcinia Mangostana ◽  
Sd Rats ◽  
Metabolic Route ◽  
Wide Range ◽  
New Strategy ◽  
Q Exactive ◽  
Orbitrap Ms

Background: α-mangostin, a typical xanthone, often exists in Garcinia mangostana L. (Clusiaceae). α-mangostin was found to have a wide range of pharmacological properties. However, its specific metabolic route in vivo remains unclear, while these metabolites may accumulate to exert pharmacological effects, too. Objective: This study aimed to clarify the metabolic pathways of α-mangostin after oral administration to the rats. Methods: Here, an UHPLC-Q-Exactive Orbitrap MS was used for the detection of potential metabolites formed in vivo. A new strategy for the identification of unknown metabolites based on typical fragmentation routes was implemented. Results: A total of 42 metabolites were detected, and their structures were tentatively identified in this study. The results showed that major in vivo metabolic pathways of α-mangostin in rats included methylation, demethylation, methoxylation, hydrogenation, dehydrogenation, hydroxylation, dehydroxylation, glucuronidation, and sulfation. Conclusions: This study is significant to expand our knowledge of the in vivo metabolism of α-mangostin and to understand the mechanism of action of α-mangostin in rats in vivo.

A comprehensive study of lipid profiles of round scad (Decapterus maruadsi) based on lipidomic with UPLC-Q-Exactive Orbitrap-MS

2020 ◽  
Vol 133 ◽  
pp. 109138 ◽  
Author(s):  
Chen He ◽  
Zexin Sun ◽  
Xingchen Qu ◽  
Jun Cao ◽  
Xuanri Shen ◽  
...  
Keyword(s):  
Lipid Profiles ◽  
Q Exactive ◽  
Decapterus Maruadsi ◽  
Orbitrap Ms ◽  
Comprehensive Study
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