Agarwood is resin-containing wood produced by plants that have been injured. It is widely used in herbal medicine, incense, decorative items, and so on. In this study, we conducted resin area statistical analysis, determined starch particle and reducing sugar contents, and performed multivariate statistical analysis of chemical composition by GC-MS and UPLC-Q-TOF-MS to explore the different components in sections cut from an agarwood column, designated as A1-A4. The results showed that after stimulation by Agar-Bit inducer, the internal phloem parenchyma cells of the column started to form agarwood, and then starch granules were converted into soluble reducing sugars and agarwood resin. Section A1 showed rapid loss of starch granules, resulting in higher contents of reducing sugars and resin. The resin areas of agarwood in the respective sections were different, gradually decreasing on going from A1 to A4. Total numbers of metabolites of 87 and 63 were identified by GC-MS and UPLC-Q-TOF-MS, respectively. Of these, 10 and 16 metabolites with significant differences (variable importance projection >1) were selected through multivariate statistical analysis. These metabolites included chromones, sesquiterpenes, alkanes, and fatty acids. Among them, 6-methoxy-2-(2-phenylethyl)chromone and 6,7-dimethoxy-2-(2-phenylethyl)chromone were significant markers detected by both GC-MS and UPLC-Q-TOF-MS, which may be essential substances responsible for differences in the agarwood-forming capacities of the cut sections. In conclusion, there has been limited research on the different agarwood-forming capacities of agarwood columns. Here, we explored the differences in various sections of agarwood through chemical analysis to provide a more comprehensive and in-depth understanding of its constitution.

Justicia vahliiRoth. is an important wild medicinal food plant traditionally used for treating inflammation and various common ailments. This study investigated the chemical composition,antioxidant, enzyme inhibition and toxicity profiles of n-hexane (nHEJv) and chloroform (CEJv) extracts of J. vahlii. Moreover, the effect of the extracts was evaluated on CCl4 induced liver injury. The total phenolic and flavonoid contents were present in both extracts in significant amount. The UPLC-Q-TOF-MS and GC-MS profiling of CEJv tentatively identified several important phytocompounds. The CEJv extract was comparatively more active for antioxidant activity and α-amylase inhibition, whereas the nHEJv extract presented higher inhibition potential against urease, tyrosinase, and α-glucosidase enzymes. Similarly, the in-silico study of four major compounds, i.e., 1-acetoxypinoresinol, 3-hydroxysebacic acid, nortrachelogenin, and viscidulin-III have shown a good docking score against the clinically significant enzymes. The acute oral toxicity and brine shrimp lethality assaysrevealed the extracts as non-toxic. The CCl4 treated animals showed a geared depletion of various antioxidant enzymes which were significantly reversed with the treatment of the extracts. Overall, the study\'s findings revealed J. vahliiwith antioxidant mediated hepatoprotective and enzyme inhibition potential and warrant further research on isolation of the bioactive compounds.

Manuka honey (MH) has garnered much attention due to its remarkable antimicrobial, anticancer, immunomodulatory and wound-healing properties. This study compared the antiproliferative effects of raw and powdered MH (pMH) on various human and murine cancer cell lines. A detailed metabolomics analysis was also carried out using untargeted ultrahigh-performance liquid chromatography-quadrupole-time-of-flight-mass spectrometry (UPLC-Q-TOF-MS) to compare the constituents in raw MH and pMH. The results of the viability studies showed that both raw MH and pMH caused a dose-dependent inhibition of tumor cell growth at concentrations of > 1% w/v (equivalent to ~ 10 mg/ml). A differential susceptibility to MH was observed among the cell lines with the human MDA-MB-231 and A549 cells and murine B16.F10 cells being relatively resistant to MH while the murine MC38 colorectal adeno-carcinoma cells showing the most sensitivity. The effect of raw MH and pMH on cell viability was validated using 2 indepndent assays. Metabolomics analysis detected 2440 compounds, out of which 833 were successfully identified. Among these, 90 phytochemical compounds, predominantly comprising terpenoids, flavonoids, coumarins and derivatives, and phenylpropanoic acids, and 79 lipids were identifiable. Significant differences in 5 metabolite classes, including flavonoids, phenols, terpenoids, carbohydrates, and organic acids were observed between the raw and pMH. Moreover, several altered metabolic pathways were identified in pMH compared to raw MH, such as energy metabolism, amino acid metabolism, and various other pathways that collectively influence biological functions associated with cellular growth, signaling, and stress response.

UNASSIGNED: Mahuang Guizhi Decoction (MGD), an essential herbal pair in traditional Chinese medicine, is able to release cold, fever and asthma, mainly containing alkaloids, flavonoids, phenylpropanoids and amino acids. However, the absorption and distribution of these four category compounds in vivo still remained unclearly.
UNASSIGNED: In our research, we utilized UPLC-Q-TOF-MS technique to identify the constituents within MGD, as well as the prototypes of MGD and their metabolites absorbed in plasma and brain. We further profiled the drug-time curve of prototypes and metabolites of MGD both in plasma and brain.
UNASSIGNED: Our results showed that 105 constituents were characterized in MGD. Thirty of them could be absorbed into blood, and ten of them could be distributed into brain. We also discovered eight new bio-transformed metabolites in blood, and a half of which could pass through the blood-brain barrier. In addition, all components detected in vivo could be absorbed and distributed immediately.
UNASSIGNED: These findings provide an approachable method to analyze the potential bio-active compounds in MGD and their in vivo behaviors, which could promote the efficacious material basis study of MGD and the security of clinical utilization.

The classic Astragalus-Cassia twig drug pair has a long history of proven efficacy. However, a fewer studies on material basis of the Astragalus and Cassia twig decoction (ACD) was researched at present. The method of UPLC-Q-TOF-MS for classifying and identifying the main chemical components of ACD was established and the differences in composition between single decoction and co-decoction were compared by using HPLC-UV. The therapeutic role of ACD on type 2 diabetes (T2D) rats was investigated. Thirty-five compounds were resolved from the ACD. Fifteen compounds were deduced from the decoction of Astragalus, whereas nine compounds were identified from Cassia twig. Pairing of herbs make a significant effect on the chemical composition of herbal decoction. ACD can play a more obvious role in alleviating the symptoms of T2D rats, compared to the application of single herb.

BACKGROUND: Brassaiopsis glomerulata (Blum) Regel (B.glomerulata) is recognized as a traditional Chinese medicine (TCM) primarily used for promoting blood circulation and removing stasis. It is frequently utilized in the treatment of injuries resulting from falls and bumps.
OBJECTIVE: Despite its effective use in clinical treatment for ischemic stroke (IS), there are currently no reports on its composition and mechanism of action, which affects its promotion. The study investigated the chemical components and molecular mechanisms of B.glomerulata, with the following components: UPLC-Q-TOF-MS, network pharmacology Analysis and experimental verification in vivo and vitro.
METHODS: The effect of B.glomerulata on interfering with ischemic stroke was assessed on MCAO/R rats and ORD cell model. Then the compositional analysis was conducted using UPLC-Q-TOF-MS. Furthermore, network pharmacology and molecular docking techniques were explored to identify potential targets and pathways. The predicted mechanisms of action were ultimately confirmed by immunohistochemistry and protein blotting.
RESULTS: B. glomerulata exhibited neuroprotective effects in MCAO/R rats by reductions in hippocampal and cortical neuronal damage, brain infarction, and cerebral edema. Both in vivo and in vitro experiments demonstrated that it decreased ROS and MDA levels, increased SOD and GSH levels, thereby inhibiting oxidative stress. Moreover, the improvements in neuronal morphology and the modulation of Nissl bodies suggested a potential mechanism underlying its neuroprotective action. Additionally, B.glomerulata exhibited concentration-dependent reductions in Bax and Caspase-3 expressions, along with increases in GFAP, Bcl2/Bax ratio, p-PI3K, p-AKT, and p-mTOR levels.
CONCLUSIONS: B.glomerulata exhibited neuroprotective effects against cerebral ischemia-reperfusion injury both in vivo and in vitro. It prevented oxidative stress damage and inhibited apoptosis of ischemic stroke through the PI3K/AKT/mTOR pathway.

UNASSIGNED: Scutellariae Radix (SR), derived from the root of Scutellaria baicalensis Georgi, is a traditional Chinese medicine (TCM) for clearing heat and cooling blood. It has been used as a traditional herbal medicine and is popular as a functional food in Asian countries today.
UNASSIGNED: In this study, UPLC-Q-TOF-MS was first employed to identify the chemical components in the ethanol extract of SR. Then, the extraction process was optimized using star point design-response surface methodology. Fingerprints of different batches and processed products were established, and chemical markers were screened through a combination of various artificial neural network models. Finally, network pharmacology and molecular simulation techniques were utilized for verification to determine the quality markers.
UNASSIGNED: A total of 35 chemical components in SR were identified, and the optimal extraction process was determined as follows: ultrasonic extraction with 80% methanol at a ratio of 120:1 for 70 minutes, with a soaking time of 30 minutes. Through discriminant analysis using various artificial neural network models, the samples of SR could be classified into two categories based on their growth years: Kuqin (dried roots of older plants) and Ziqin (roots of younger plants). Moreover, the samples within each category could be further clustered according to their origins. The four different processed products of SR could also be distinguished separately. Finally, through the integration of network pharmacology and molecular simulation techniques, it was determined that baicalin, baicalein, wogonin, norwogonin, norwogonin-8-O-glucuronide, skullcapflavone II, hispidulin, 8, 8\"-bibaicalein, and oroxylin A-7-O-beta-D-glucuronide could serve as quality markers for SR.
UNASSIGNED: The primary factors affecting the quality of SR were its growth years. The geographic origin of SR was identified as a secondary factor affecting its quality. Processing also had a significant impact on its quality. The selected quality markers have laid the foundation for the quality control of SR, and this research strategy also provides a research paradigm for improving the quality of TCM.

UPLC-Q-TOF-MS combined with mass defect filtering strategies were applied for the phytochemical investigation of Harrisonia perforata, leading to the isolation of thirteen undescribed limonoids named haperforatones A-M (1-13) and seventeen known compounds (14-30). Particularly, haperforatones D-E (4-5) have an unprecedented A, B, C, D-seco-6, 7-nor-C-24-limonoid skeleton, structurally stripped of the five-membered lactone ring B and formed a double bond at the C-5 and C-10 positions. Their 2D structures and relative configurations were identified using spectroscopic data. The absolute configurations of 1, 4, and 6 were established via X-ray diffraction crystallography. All 30 compounds were evaluated for anti-inflammatory potential in LPS-induced Raw 264.7 cell lines. Among those tested compounds, the most potent activity against LPS-induced NO generation was demonstrated by haperforatone F (6), with the IC50 value of inhibition NO production of 7.2 µM. Additionally, 6 could significantly inhibit IL-1β and IL-6 release and markedly downregulate the protein expression level of iNOS in the LPS-stimulated RAW264.7 cells at 10 µM. The possible mechanism of NO inhibition of 6 was also investigated using molecular docking, which revealed the interaction of compound 6 with the iNOS protein.

Paeonia lactiflora Pall. (PLP) is thought to promote blood circulation and remove blood stasis. This study used blood component analysis, network pharmacology, and molecular docking to predict the mechanism of PLP in the treatment of blood stasis syndrome (BSS). PLP was processed into Paeoniae Radix Alba (PRA) and Paeoniae Radix Rubra (PRR). PRA and PRR could significantly reduce whole blood viscosity (WBV) at 1/s shear rates and could increase the erythrocyte aggregation index (EAI), plasma viscosity (PV), and erythrocyte sedimentation rate (ESR) of rats with acute blood stasis. They prolonged the prothrombin time (PT), and PRR prolonged the activated partial thromboplastin time (APTT). PRA and PRR increased the thrombin time (TT) and decreased the fibrinogen (FBG) content. All the results were significant (p < 0.05). Ten components of Paeoniflorin, Albiflorin, Paeonin C, and others were identified in the plasma of rats using ultra-high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS). A protein-protein interaction network (PPI) analysis showed that AKT1, EGFR, SRC, MAPK14, NOS3, and KDR were key targets of PLP in the treatment of BSS, and the molecular docking results further verified this. This study indicated that PLP improves BSS in multiple ways and that the potential pharmacological mechanisms may be related to angiogenesis, vasoconstriction and relaxation, coagulation, and the migration and proliferation of vascular cells.

In the realm of electrospray ionization mass spectrometry (ESI-MS), distinguishing among isomers poses a significant challenge due to the minimal spectral differences that often arise from their subtle structural differences. This makes the accurate identification of these compounds through solely experimental spectra a daunting task. Computational chemistry has emerged as a pivotal tool in bridging the gap between experimental observations and theoretical understanding. This study used the MS fragmentation simulation software, QCxMS, to model the spectra of five groups of isomers, encompassing 11 compounds, found in the traditional Chinese medicine, Zhishi Xiebai Guizhi Decoction. By comparing the spectra predicted through computational methods with those derived from Ultra-high performance liquid chromatography-quadrupole-time of flight-mass spectrometry (UPLC-Q-TOF-MS) experiments, it was observed that, following the optimization of simulation parameters, QCxMS was capable of generating reliable spectra for all examined compounds. Notably, the data calculated under both GFN1-xTB and GFN2-xTB levels exhibited no significant discrepancies. Further analysis enabled the identification of the principal fragments of the 11 compounds from the theoretical data, facilitating the deduction of their fragmentation pathways. The Density Functional Theory (DFT) method was subsequently applied to compute the primary fragmentation energies of these compounds. The findings revealed a congruence between the energy data calculated using both thermodynamic and kinetic approaches and the observed fragment abundance of the isomers. This alignment providing a more precise theoretical framework for understanding the mechanisms underlying the generation of fragment ion differences among isomers.