Putative Identification of 12 Isomeric and 21 Non-isomeric Compounds from Leaves of Rubus Alceifolius Poir Using Database-affinity UHPLC-Q-Exactive-Qrbitrap-MS/MS DOI Creative Commons
Xican Li,

Jingyuan Zeng,

Rongxin Ca

et al.

Research Square (Research Square), Journal Year: 2023, Volume and Issue: unknown

Published: Nov. 14, 2023

Abstract This is the first article to report of chemical profile leaves Rubus alceifolius Poir, a widely distributed medicinal plant in Eastern Hemisphere. Fresh R. were treated by set experimental protocols prepare lyophilized aqueous extract. A novel strategy was used analyze extract, i.e., The extract then analyzed using new strategy, database-affinity ultra-high-performance liquid chromatography-quadrupole-Exactive-Orbitrap-tandem mass spectrometry (UHPLC-Q-Exactive-Orbitrap-MS/MS). Using MS/MS at full elucidation and comparison with database, 33 compounds putatively identified, including 12 flavonoid derivatives, 6 phenolic acid caffeoylquinic acids, two tea polyphenols, others. Especially, isomers have been strictly distinguished, apigenin vs 2'-hydroxydaidzein, luteolin 7-O-glucuronide scutellarin, (+) catechin (-) epicatechin, 3 -O- 4 5 acid, 3,4 dicaffeoylquinic 3,5 4,5- O -dicaffeoylquinic acid. In addition, 21 non-isomeric also found under both negative positive ion models, such as ellagic gallic Structural suggested that there biogenetic relationships among glycosidation hydroxylation. All these findings will help understand substance basis traditional functions Alceifolius . structural between These allow scientific community better functions.

Language: Английский

Integrated UHPLC-Q-exactive-orbitrap MS/MS and ABTS analyses screen antioxidant and anti‑counterfeiting marker of Eucommiae Cortex (Duzhong) for Pharmacopoeias DOI

Rongrong Lin,

Xican Li, Shuqin Liu

et al.

Microchemical Journal, Journal Year: 2024, Volume and Issue: 204, P. 111124 - 111124

Published: Sept. 1, 2024

Language: Английский

Citations

5
Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges DOI Creative Commons
Ban Chen, Shuangshuang Liu, Hu Xia

et al.

Pharmaceutics, Journal Year: 2025, Volume and Issue: 17(3), P. 315 - 315

Published: March 1, 2025

Chinese materia medica (CMM) refers to the medicinal substances used in traditional medicine. In recent years, CMM has become globally prevalent, and scientific research on increasingly garnered attention. Computer-aided drug design (CADD) been employed Western medicine for many contributing significantly its progress. However, role of CADD not systematically reviewed. This review briefly introduces methods from perspectives computational chemistry (including quantum chemistry, molecular mechanics, mechanics/molecular mechanics) informatics cheminformatics, bioinformatics, data mining). Then, it provides an exhaustive discussion applications these through rich cases. Finally, outlines advantages challenges research. conclusion, despite current challenges, still offers unique over experiments. With development industry computer science, especially driven by artificial intelligence, is poised play pivotal advancing

Language: Английский

Citations

0
Detection of Adulterated Naodesheng Tablet (Naodesheng Pian) via In-Depth Chemical Analysis and Subsequent Reconstruction of Its Pharmacopoeia Q-Markers DOI Creative Commons

Chunhou Li,

Xican Li,

Jingyuan Zeng

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(6), P. 1392 - 1392

Published: March 20, 2024

Naodesheng Tablet (Naodesheng Pian), a traditional Chinese medicine formula for stroke treatment, is made up of five herbal medicines, i.e., Sanqi, Gegen, Honghua, Shanzha, and Chuanxiong. However, the current Pharmacopoeia quality-marker (Q-marker) system cannot detect possible adulteration. Our study tried to use new strategy, standards-library-dependent ultra-high-performance liquid chromatography-quadrupole-Orbitrap mass spectrometry (UHPLC-Q-Orbitrap MS/MS) putative identification, reconstruct Q-marker system. Through 30 isomers were successfully differentiated (such as 2′-hydroxygenistein, luteolin, kaempferol; ginsenoside Rg2 Rg3; Rf Rg1). In particular, 11 compounds unexpectedly found in Naodesheng, including 7,4′-dihydroxyflavone, pectolinarigenin, 7-methoxy-4′-hydroxyisoflavone, scoparone, matrine, 3,3′,4′,5,6,7,8-heptamethoxyflavone, 5-hydroxyflavone, diosgenin, chloesteryl acetate, (+)-4-cholesten-3-one. total, 68 putatively identified fully elucidated their MS spectra. Subsequently, relevant further investigated using UV-vis scanning experiments, semi-quantitative analysis, quantum chemical calculation. Finally, adulterated Tablets used validation experiments. The experiment detected ones via lower-version LC-MS analysis. On this basis, three candidates (hydroxy safflor yellow A (HSYA), citric acid, levistilide A), along with puerarin notoginsenoside R1, are re-nominated Q-markers analysis puerarin, HSYA, can clearly adulteration regarding all medicines mentioned above. Therefore, reconstructed described “perfect” quality control will offer valuable recommendation Commission.

Language: Английский

Citations

2
Exploring antioxidant activities and inhibitory effects against α‐amylase and α‐glucosidase of Elaeocarpus braceanus fruits: insights into mechanisms by molecular docking and molecular dynamics DOI
Hong Li, Yuanyue Zhang, Zhijia Liu

et al.

International Journal of Food Science & Technology, Journal Year: 2023, Volume and Issue: 59(1), P. 343 - 355

Published: Nov. 3, 2023

Summary The present work investigated the antioxidant activity and inhibitory effects towards α‐amylase α‐glucosidase of phenolic compounds in Elaeocarpus braceanus fruits clarified their possible mechanisms based on molecular docking dynamic analysis. A total 12 were identified quantified extracts E. using UHPLC‐ESI‐HRMS/MS. TPC TFC 229.18 ± 5.76 mg GAE/g 144.85 1.17 RE/g, respectively. In vitro analyses, exhibited good activities demonstrated strong α‐glucosidase. Molecular dynamics results showed that quercetin myricetin can stably form hydrogen bonds van der Waals forces with active amino acid residues α‐glucosidase, thereby inhibiting enzymatic activities. findings might provide a potential natural resource for improving oxidative stress damage controlling blood glucose diabetes.

Language: Английский

Citations

5
Differential recognition and targeting isolation of HPLC co-efflux isomers using countercurrent chromatography based on LC–MS feature analysis DOI

Weihang Lu,

Tao Chen,

Cheng Shen

et al.

Microchemical Journal, Journal Year: 2024, Volume and Issue: 205, P. 111384 - 111384

Published: Aug. 8, 2024

Language: Английский

Citations

1
Integrated UHPLC-Q-Orbitrap-MS/MS Method and Network Pharmacology for Exploring the Active Components and Potential Mechanisms of Neuroprotective Effect of the n-Butanol Part of Mume Flos DOI Creative Commons
Handong Wang,

Hongsu Zhao,

M. Wu

et al.

Natural Product Communications, Journal Year: 2024, Volume and Issue: 19(3)

Published: March 1, 2024

Background: Mume Flos is a common Qi-regulating medication used in traditional Chinese medicine, modern study has discovered that and its components have neuroprotective properties. However, the effective molecular mechanisms of are still unclear. Methods: In this study, current chose Caenorhabditis elegans as model to evaluate anti-Alzheimer disease (AD) effect active parts using life span, paralysis rate, oxidative stress capacity, heat capacity indicators. Then, UHPLC-Q-Orbitrap-MS/MS network pharmacology combined with GEO database chip were for joint analysis predict potential mechanisms, which validated C. models. Results: The results showed n-butanol part slowed down nematode possessed anti-AD activity, we tentatively identified total 45 constituents, mainly including flavonoids phenylpropanoids well small number amino acids, determined 39 130 targets related neuroprotection. Further main ingredients such rutin, neochlorogenic acid, chlorogenic all could reduce Aβ deposition nematodes slow rate transgenic nematodes. Conclusion: This revealed effects MFB acid. They may play role reducing by regulating GAPDH, TNF, IL6, INS, TP53. provides basis further in-depth research on mechanism improve neurological diseases.

Language: Английский

Citations

0
Integrated Uhplc-Q-Exactive-Orbitrap Ms/Ms and Abts Analyses Screen Antioxidant and Anti-Counterfeiting Marker of Eucommiae Cortex (Duzhong) for Pharmacopoeias DOI

Rongrong Lin,

Xican Li, Shuqin Liu

et al.

Published: Jan. 1, 2024

Eucommiae Cortex (Duzhong) has been collected in the several Pharmacopoeias. However, its Pharmacopoeia quality-marker is outdated and unreasonable. The study therefore used database-aided ultra-high-performance liquid chromatography coupled with hybrid quadrupole-orbitrap tandem mass spectrometry (UHPLC-Q-Exactive-Orbitrap MS/MS) analysis, to putatively identify 33 compounds from Cortex. Especially, 14 "unexcavated" were detected out for first time; Meanwhile, all monocaffeoylquinic acid isomers (i.e., 1-O-, 3-O-, 4-O-, 5-O- caffeoylquinic acids) have strictly distinguished each other three dicaffeoylquinic (1,3-O-, 3,5-O-, 4,5-O- as well. All identified further subjected a semi-quantification through which chloesteryl acetate (4.11 ± 0.46%), sucrose (3.53 0.063%), (-)-syringaresinol (2.81 1.31%) found be highly abundant. Furthermore, results integrated ABTS+• antioxidant assay calculate contribution of individual compounds. (-)-Syringaresinol, neochlorogenic acid, vanillic chlorogenic (-) pinoresinol proven top five contributors, their values 97.50, 46.31, 40.57, 35.05, 30.90. Of was proposed additional pharmacopoeia Q-marker good testability traceability. not only enhances pharmacological relevance, but also can effectively recognize counterfeiting via analysis.

Language: Английский

Citations

0
Comparative Chemical Profiling and Functional Analysis of Scutellaria baicalensis: Precision-Boiled Powder vs. Traditional Decoction Pieces Using UHPLC-Q-Orbitrap MS/MS DOI Creative Commons
Ruyue Zhang, Zhenmin Zhang, Hong Wang

et al.

LWT, Journal Year: 2024, Volume and Issue: unknown, P. 116776 - 116776

Published: Sept. 1, 2024

Language: Английский

Citations

0
Simultaneous Quantification of 66 Compounds in Two Tibetan Codonopsis Species Reveals Four Chemical Features by Database-Enabled UHPLC-Q-Orbitrap-MS/MS Analysis DOI Creative Commons
Zhihong Xu,

Rongxin Cai,

Hanxiao Chai

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(21), P. 5203 - 5203

Published: Nov. 3, 2024

Codonopsis canescens Nannf. (CoC) and nervosa (CoN) are two traditional Tibetan medicinal herbs (Zangdangshen), which have been widely used in the treatment of various diseases. In this study, their aerial underground parts were systematically analyzed using database-enabled UHPLC-Q-Orbitrap-MS/MS technology. This technology introduced three adduct ions, [M − H]−, + H]+, NH4]+, to putatively identify a total 66 compounds. During putative identification, at least 16 isomers successfully differentiated, such as isochlorogenic acid A vs. B C. Thereafter, all these identified compounds further quantified for contents based on linear regression method. Their observed vary from 0.00 39,127.03 µg/g. Through multiple comparisons quantification results, study found following four chemical features: (1) Four sesquiterpenes (especially atractylenolide III) enriched mainly CoC rarely CoN; (2) quinic derivatives abundant part species; (3) sixteen flavonoids (particularly diosmetin chrysoeriol) showed higher content than (4) lobetyolin was ubiquitously distributed both CoN. Based features relevant principles, (lobetyolin, III, diosmetin, recommended quality markers species. All findings can facilitate sustainable development control herbs.

Language: Английский

Citations

0
Unlocking the Mysteries of the Desorption–Ionization Mechanism via Separate Thermal and Charge Strategies DOI

Kaineng Huang,

Yi He,

Xingyu Li

et al.

Analytical Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 20, 2024

Herein, a new strategy is employed to build controllable thermal-coupled charge ionization (TCCI) device elucidate the desorption-ionization mechanism of plasma ion sources. Efficient synergistic desorption and are achieved within TCCI by independently controlling temperature charges. The efficiently ionizes samples using abundant free electrons, charges, active species from arc plasma. coexistence electrons hydroxide radicals confers redox capability system, implying presence unified even when transmitted through metal conductor over distance. In addition, molecular ions analytes facilitate differentiation between primary secondary amines during their analysis. Notably, enables switch hard soft adjusting thermal temperature. At high temperatures (>400 °C), exhibits characteristics, producing fragment beneficial for isomer discrimination. mass spectrometry robust performance in terms sensitivity accuracy detecting antibiotics sterols saline solutions, achieving linearity with correlation coefficients ≥0.99 excellent reproducibility. successful analysis seven pharmaceuticals four complex matrices demonstrates its salt matrix tolerance. Overall, device, independent control plasma, achieves efficient ionization, overcoming limitations existing technologies contributing study gas-phase dynamics mechanisms.

Language: Английский

Citations

0