AnnoSM: An Automated Annotation Tool for Determining the Substituent Modes on the Parent Skeleton Based on a Characteristic MS/MS Fragment Ion Library.

Mass spectrometry (MS) is a powerful technology for the structural elucidation of known or unknown small molecules. However, the accuracy of MS-based structure annotation is still limited due to the presence of numerous isomers in complex matrices. There are still challenges in automatically interpreting the fine structure of molecules, such as the types and positions of substituents (substituent modes, SMs) in the structure. In this study, we employed flavones, flavonols, and isoflavones as examples to develop an automated annotation method for identifying the SMs on the parent molecular skeleton based on a characteristic MS/MS fragment ion library. Importantly, user-friendly software AnnoSM was built for the convenience of researchers with limited computational backgrounds. It achieved 76.87% top-1 accuracy on the 148 authentic standards. Among them, 22 sets of flavonoid isomers were successfully differentiated. Moreover, the developed method was successfully applied to complex matrices. One such example is the extract of Ginkgo biloba L. (EGB), in which 331 possible flavonoids with SM candidates were annotated. Among them, 23 flavonoids were verified by authentic standards. The correct SMs of 13 flavonoids were ranked first on the candidate list. In the future, this software can also be extrapolated to other classes of compounds.

In-Depth Analysis of Molecular Network Based on Liquid Chromatography Coupled with Tandem Mass Spectrometry in Natural Products: Importance of Redundant Nodes Discovery.

The identification of molecules within complex mixtures is a major bottleneck in natural products (NPs) research. Liquid chromatography-tandem mass spectrometry (LC-MS/MS) has emerged as the main tool for the high-throughput characterization of NPs. The large amount of data sets by LC-MS/MS presents a challenge for data processing and interpretation, and the LC-MS/MS molecular network (MN) is one of the most prominent tools for analyzing large MS/MS data sets, widely used for rapid classification, identification, and structural speculation of unknown compounds. However, the existence of a large number of redundant nodes leads to false-positive results. To solve this problem, we proposed the in-depth analysis of MN. In this study, in-depth analysis of MN of five NPs representing the common structures of saponin, steroid, flavonoid, alkaloid, and phenolic acid revealed the presence of redundant nodes (including other adducts, isotope, and in-source fragmentation) in addition to the normal nodes, which can lead to false-positive identification results. Additionally, the reasons for different redundant nodes are discussed and experimentally verified, and it was found that the impact of redundant nodes can be mitigated by optimizing the experimental conditions and employing Feature-Based Molecular Networking. Furthermore, Ion Identity Molecular Networking can rapidly discover and screen redundant nodes, simplifying the in-depth analysis of MN and improving the network connectivity of structurally related molecules. Finally, a combination formulation of 7 NPs is used as an example to provide a guide for in-depth analysis of MN for comprehensive characterization of complex systems. This study highlights the importance of an in-depth analysis of MN for better understanding and utilization of MS/MS data in complex systems to reduce the false-positive rate of identification by screening and filtering redundant nodes.

Fulvic acid foliar application: a novel approach enhancing antioxidant capacity and nutritional quality of pistachio (Pistacia vera L.).

BACKGROUND: The global growth of pistachio production has prompted exploration into sustainable agricultural practices, on the application of humic substances such as fulvic acid in enhancing the quality of horticultural crops. The present study was carried out in Qom province, Iran, on 20 years old pistachio (Pistacia vera L. cv. Kaleh-Ghoochi) trees and investigated the impact of foliar spraying of fulvic acid at varying concentrations (1.5, 3, and 4.5 g L- 1) on the antioxidant and quality properties of pistachio. The different concentrations of fulvic acid were applied at two key stages: at the initiation of pistachio kernel formation (late June) and the development stage of pistachio kernel (late August), as well as at both time points. Following harvest at the horticulturally mature phase, various parameters, including total phenols, flavonoids, soluble proteins, soluble carbohydrate content, antioxidant capacity, and antioxidant enzyme activity, were assessed. RESULTS: Results indicated that foliar application of fulvic acid, particularly at 1.5 g L- 1 during both late June and August, effectively increased phenolic compounds (31.8%) and flavonoid content (24.53%). Additionally, this treatment also augmented antioxidant capacity and heightened the activity of catalase (CAT) (37.56%), ascorbate peroxidase (APX) (63.86%), and superoxide dismutase (SOD) (76.45%). Conversely, peroxidase (POX) (41.54%) activity was reduced in fulvic acid-treated nuts compared with controls. Moreover, the content of chlorophyll (45%) and carotenoids (46.7%) was enhanced using this organic fertilizer. In terms of mineral elements, the increment was observed in zinc (Zn) (58.23%) and potassium (K) (28.12%) amounts in treated nuts. Additionally, foliar application of fulvic acid led to elevated levels of soluble carbohydrates and proteins in treated nuts. CONCLUSIONS: In the present study, application of fulvic acid resulted in enhancement of antioxidant activity and quality traits of pistachio nut through an increase in total phenol, flavonoids, chlorophyll, carotenoids, K, Zn, and also activity of antioxidant enzymes. Therefore, use of fulvic acid emerges as a promising strategy to enhance the quality and nutritional attributes of pistachios, contributing to sustainable agricultural practices and improved crop outcomes.

Morphological and biochemical characteristics of wild red-fleshed apples (Malus sieversii f. niedzwetzkyana) in the North and Northeast of Iran.

BACKGROUND: Red-flesh apples (Malus sieversii f. niedzwetzkyana) have attracted attention from consumers and researchers due to their pleasant appearance and taste. These exotic apples are rich sources of nutrients and health-promoting polyphenols and phenolics. This study aimed to investigate morphological (40 quantitative and 13 qualitative traits) and biochemical (5 traits) characteristics of four socioeconomically important red-fleshed apple populations in North and Northeast region of Iran, which are understudied and under serious extinction risk. RESULTS: The examined characters exhibited wide and statistically significant variations, especially in leaf color (68.86%) and the number of seeds per fruit (61.61%), and more dramatically in the total flavonoids (146.64%) and total phenolics contents (105.81%). There were also strong variations in fresh fruit weight and fruit length, diameter, and flesh thickness. Red, with 34 accessions, was the dominant ripe fruit skin color. All biochemical traits also showed high variations, particularly in total flavonoid content. Red-fleshed Gavramak and Kalateh Khij apples contained the highest biochemical and morphological values, respectively. Principal component analysis (PCA) revealed that the first five principal components together accounted for more than 60.83% variation of the total observed variations. Moreover, the cluster dendrogram analysis based on Ward's method indicated three different clusters based on the characters measured, indicating high variation among the accessions. CONCLUSION: red-flesh apples can be considered suitable sources of natural antioxidants with great potential as healthy foods and nutraceutical applications. Based on the commercial characters, Red-fleshed Gavramak and Kalateh Khij apples showed the highest fruit quality with proper size and thus can be suggested as superior for cultivation or use in breeding programs due to having higher quality fruits.

Charting the Cannabis plant chemical space with computational metabolomics.

INTRODUCTION: The chemical classification of Cannabis is typically confined to the cannabinoid content, whilst Cannabis encompasses diverse chemical classes that vary in abundance among all its varieties. Hence, neglecting other chemical classes within Cannabis strains results in a restricted and biased comprehension of elements that may contribute to chemical intricacy and the resultant medicinal qualities of the plant. OBJECTIVES: Thus, herein, we report a computational metabolomics study to elucidate the Cannabis metabolic map beyond the cannabinoids. METHODS: Mass spectrometry-based computational tools were used to mine and evaluate the methanolic leaf and flower extracts of two Cannabis cultivars: Amnesia haze (AMNH) and Royal dutch cheese (RDC). RESULTS: The results revealed the presence of different chemical compound classes including cannabinoids, but extending it to flavonoids and phospholipids at varying distributions across the cultivar plant tissues, where the phenylpropnoid superclass was more abundant in the leaves than in the flowers. Therefore, the two cultivars were differentiated based on the overall chemical content of their plant tissues where AMNH was observed to be more dominant in the flavonoid content while RDC was more dominant in the lipid-like molecules. Additionally, in silico molecular docking studies in combination with biological assay studies indicated the potentially differing anti-cancer properties of the two cultivars resulting from the elucidated chemical profiles. CONCLUSION: These findings highlight distinctive chemical profiles beyond cannabinoids in Cannabis strains. This novel mapping of the metabolomic landscape of Cannabis provides actionable insights into plant biochemistry and justifies selecting certain varieties for medicinal use.

Identification and characterization of silver nanoparticles from Erythrina indica and its antioxidant and Uropathogenic antimicrobial properties.

The plant Erythrina indica comes under Fabaceae family, mainly used for used in traditional medicine as nervine sedative, antiepileptic, antiasthmatic, collyrium in opthalmia, antiseptic. Current study focused synthesize of silver nanoparticles (AgNPs) by E. indica leaf ethanol extract. The green-synthesized AgNPs underwent characterization using multiple analytical techniques, including UV-visible, FTIR, DLS, SEM, TEM, XRD, and EDX, and estimation of their antioxidant activity and antimicrobial activity. Phytochemical analysis identified alkaloids, tannins, saponins, flavonoids, and phenols as secondary metabolites. The Total Phenol Content (TPC) was determined to be 237.35 ± 2.02 mg GAE-1, indicating a substantial presence of phenolic compounds. The presence of AgNPs was verified through UV-Visible analysis at 420 nm, and FT-IR revealed characteristic phenolic functional groups. DLS analysis indicated a narrow size distribution (polydispersity index - PDI: 3.47%), with SEM revealing spherical AgNPs of approximately 20 nm. TEM showed homogeneous, highly polycrystalline AgNPs with lattice spacing at 0.297. XRD analysis demonstrated crystallinity and purity, with distinct reflection peaks corresponding to miller indices of JCPDS card no. 01 087 1473. In vitro, AgNPs exhibited robust antioxidant activity like; DPPH, ABTS, and H2O2, surpassing E. indica-assisted synthesis. ABTS assay indicated higher antioxidant activity (81.94 ± 0.05%) for AgNPs at 734 nm, while E. indica extraction showed 39.67 ± 0.07%. At 532 nm, both E. indica extraction (57.71 ± 0.11%) and AgNPs (37.41 ± 0.17%) exhibited H2O2 scavenging. Furthermore, AgNPs displayed significant antimicrobial properties, inhibiting Staphylococcus aureus (15.7 ± 0.12 mm) and Candida albicans (10.7 ± 0.17 mm) byfor the concentration of 80 µg/mL. Through the characterizations underscore of the potential of Erythrina indica-synthesized AgNPs, rich in polyphenolic compounds, for pharmacological, medical, biological applications and antipyretic properties.

Chemical composition analysis of Qingyan dropping pills using ultra-high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry.

RATIONALE: This study developed a method for the rapid classification and identification of the chemical composition of Qingyan dropping pills (QDP) to provide the theoretical basis and data foundation for further in-depth research on the pharmacological substance basis of the formula and the selection of quality control indexes. METHODS: Ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS) and data postprocessing technology were used to analyze the chemical composition of QDP. The fragmentation information on possible characteristic fragments and related neutral losses was summarized based on the literature and was compared with the MS data obtained from the assay, and thus a rapid classification and identification of chemical components in QDP could be achieved. RESULTS: A total of 73 compounds were identified, namely 24 flavonoids, 14 terpenoids, 30 organic acids and their esters, 3 alkaloids, and 2 phenylpropanoids. CONCLUSIONS: In this study, UHPLC-Q-TOF-MS and data postprocessing technology were used to realize the rapid classification and identification of the chemical constituents of QDP, which provided a comprehensive, efficient, and fast qualitative analysis method, a basis for further quality control and safe medication of QDP.

Rapid analysis of the chemical constituents of traditional Tibetan medicine Sbyor-bzo-ghi-wang using ballpoint electrospray ionization technique.

RATIONALE: The chemical constituents of traditional Tibetan medicines (TTM) can be identified using high-performance liquid chromatography and high-resolution mass spectrometry (HPLC-MS/MS) technique. However, the HPLC-MS/MS technique requires the sample to be pretreated and then separated using the specific liquid chromatography method, which is time consuming. This study developed a ballpoint electrospray ionization (BPESI) technique for analyzing the chemical constituents of Sbyor-bzo-ghi-wang. This technique is a simple and inexpensive method for the rapid identification of the chemical constituents of TTMs. METHODS: After the important parameters of the homemade BPESI device were optimized, the chemical constituents of Sbyor-bzo-ghi-wang were quickly identified without sample pretreatment. The raw data were converted to mzML file using MSConvert and then identified using SIRIUS 5 software. RESULTS: The results showed that 30 compounds were identified from Sbyor-bzo-ghi-wang, namely eight bile acids, six flavonoids, four alkaloids, three amino acids, and nine others. Compared to the ultra-high-performance liquid chromatography-Q/Orbitrap and high-resolution mass spectrometry (UHPLC-Q/Orbitrap HRMS) technique, the BPESI technique identified almost similar types of compounds and also a comparable number of compounds. CONCLUSIONS: Compared with the traditional HPLC-MS/MS methods, the BPESI technique does not require complex sample pretreatment and subsequent chromatographic separation steps; also it consumes a small quantity of samples. Therefore, BPESI can be used for the qualitative analysis of the chemical constituents of Sbyor-bzo-ghi-wang.

Compound Classification and Consideration of Correlation with Chemical Descriptors from Articles on Antioxidant Capacity Using Natural Language Processing.

In recent times, there has been a substantial increase in the number of articles focusing on antioxidants. However, the development of a comprehensive estimator for antioxidant capacity remains elusive due to the challenge of integrating information from these articles. Furthermore, the complexity of the antioxidant mechanism, which involves a multitude of factors, makes it difficult to establish a simple equation or correlation. Hence, there is a pressing need for a model that can effectively interpret the collective knowledge from these articles, especially from a chemistry perspective. In this research, we employed natural language processing techniques, specifically Word2Vec, to analyze articles related to antioxidant capacity. We extracted representation vectors of compound names from these documents and organized them into 10 distinct clusters. In our investigation of two of these clusters, we unveiled that the majority of the compounds in question were flavonoids and flavonoid glycosides. To establish a link between the descriptors and clusters, we utilized kernel density estimation and generated scatter plots to visualize their similarity. These visualizations clearly indicated a strong relationship between the descriptors and clusters, affirming that a tangible connection exists between word vectors and compound descriptors through a document analysis conducted with natural language processing techniques. This study represents a pioneering approach that utilizes document analysis to shed light on the field of antioxidant capacity research, marking a significant advancement in this domain.

Systematical targeted multicomponent characterization and comparison of Arnebiae Radix and its three confusing species by offline two-dimensional liquid chromatography/LTQ-Orbitrap mass spectrometry.

Arnebiae Radix, commonly known as "Zicao," can be easily confused with other compounding species, posing challenges for its clinical use. Here, we developed a comprehensive strategy to systematically characterize the diverse components across Arnebiae Radix and its three confusing species. First, an offline two-dimensional liquid chromatography (2D-LC) system integrating hydrophilic interaction chromatography (HILIC) and reverse phase (RP) separations was established, enabling effective separation and detection of more trace constituents. Second, a polygonal mass defect filtering (MDF) workflow was implemented to screen target ions and generate a precursor ion list (PIL) to guide multistage mass (MSn) data acquisition. Third, a three-step characterization strategy utilizing diagnostic ions and neutral losses was developed for rapid determination of molecular formulas, structure classes, and compound identification. This approach enabled systematic characterization of Arnebiae Radix and its three confusing species, with 437 components characterized including 112 shikonins, 22 shikonfurans, 144 phenolic acids, 131 glycosides, 18 flavonoids, and 10 other compounds. Additionally, 361, 230, 340, and 328 components were identified from RZC, YZC, DZC, and ZZC, respectively, with 142 common components and 30 characteristic components that may serve as potential markers for distinguishing the four species. In summary, this is the first comprehensive characterization and comparison of the phytochemical profiles of Arnebiae Radix and its three confusing species, advancing our understanding of this herbal medicine for quality control.

Methyl jasmonate effects on Lactuca serriola L.: Antioxidant defense and bioactive compound changes.

The effect of methyl jasmonate (MeJA) foliar spray on the activity of antioxidant enzymes-Superoxide dismutase (SOD), Catalase (CAT), Ascorbate peroxidase (APX), and Guaiacol peroxidase (GPX)-along with assessments of total phenolic and flavonoid contents and antioxidant activity (IC50), was examined in Prickly lettuce (Lactuca serriola L.). The study involved treating plants with three MeJA solutions (0, 200, and 400 µM) and harvesting samples at four distinct time intervals. Varied MeJA concentrations and time intervals resulted in a substantial increase in the activity of all the antioxidant enzymes investigated in this study. Both concentration levels and time courses exhibited progressive outcomes. Moreover, MeJA treatment led to elevated levels of total phenolic and flavonoid contents, reaching peaks of 17.02 (mg GAL/g DW) and 8.3 (mg QUE/g DW), respectively, particularly in response to the 400 µM concentration. However, the total flavonoid content did not show any significant variation between the two concentrations. Based on the half-maximal inhibitory concentration (IC50) values, the antioxidant activity in MeJA-treated plants was found to be lower compared to the controls. However, our findings suggest that, under specific conditions discussed in this study, MeJA has the potential to enhance the nutritional value of L. serriola.

Antibacterial, phytochemical and GC-MS analyses of argel (Solanum argel) leaves.

Finding novel, efficient antimicrobial drugs is crucial in this age of pressing global health challenges. The medicinal qualities of the leaves of the argel plant (Solanum argel, or S. argel) have been recognized in traditional medicine for quite some time. The medicinal potential of these leaves may be due to the presence of bioactive substances such as alkaloids, flavonoids, and phenolic acids. S. argel leaf antibacterial, phytochemical, and gas chromatography-mass spectrometry (GC-MS) characteristics are the focus of this investigation. To conduct the study, bioactive compounds would be extracted from the leaves and tested against a panel of bacterial pathogens. Then, the compounds would be identified using GC-MS analysis. Mean inhibition zones of 15.30±1.0 mm, 14.67±0.42 mm, 15.0±0.01 mm, and 15.56±0.22 mm for the bacteria E. coli, Staph. aureus, and Sal. typhimurium, respectively, were seen in the antibacterial results at a concentration of 3 µg/disc. Secondary metabolites such as alkaloids, flavonoids, phenolic substances, and tannins were identified using phytochemical investigation. Antimicrobial, antioxidant, and anti-inflammatory are just a few of the many bioactivities associated with these phytochemicals. Argel plant leaves contain bioactive chemicals that show they could be a source of new pharmaceuticals. Argel leaves were analyzed using GC-MS and 37 different chemicals were found. The most abundant compounds were 4H-Pyran-4-one and 2,3-dihydro-3.5-hydroxy, followed by 3-Pentanol, 2,2,4,4-tetramethyl, and 2,2-Dimethyl-3-[3-methyl-5-(phenylthio)-, with areas of 11.80%, 10.6%, and 9.47%, respectively. The analysis was performed within a time range of 5.070 to 34.464 minutes. According to the research, Argel leaf has powerful antioxidant and antibacterial capabilities, making it an excellent substance for medical and food preservation applications.

Simulated Herbivory Affects the Volatile Emissions of Oak Saplings, while Neighbourhood Affects Flavan-3-ols Content of Their Leaves.

To what extent particular plant defences against herbivorous insects are constitutive or inducible will depend on the costs and benefits in their neighbourhood. Some defensive chemicals in leaves are thought to be costly and hard to produce rapidly, while others, including volatile organic compounds that attract natural enemies, might be cheaper and can be released rapidly. When surrounding tree species are more closely related, trees can face an increased abundance of both specialist herbivores and their parasitoids, potentially increasing the benefits of constitutive and inducible defences. To test if oaks (Quercus robur) respond more to herbivore attacks with volatile emission than with changes in leaf phenolic chemistry and carbon to nitrogen ratio (C: N), and whether oaks respond to the neighbouring tree species, we performed an experiment in a forest in Poland. Oak saplings were placed in neighbourhoods dominated by oak, beech, or pine trees, and half of them were treated with the phytohormone methyl jasmonate (elicitor of anti-herbivore responses). Oaks responded to the treatment by emitting a different volatile blend within 24 h, while leaf phenolic chemistry and C: N remained largely unaffected after 16 days and multiple treatments. Leaf phenolics were subtly affected by the neighbouring trees with elevated flavan-3-ols concentrations in pine-dominated plots. Our results suggest that these oaks rely on phenols as a constitutive defence and when attacked emit volatiles to attract natural enemies. Further studies might determine if the small effect of the neighbourhood on leaf phenolics is a response to different levels of shading, or if oaks use volatile cues to assess the composition of their neighbourhood.

Environmental profiling of gold nanoparticles by flavonoids fractionalization from carrica papaya leaf extract for photocatalytic debasement of organic contaminants and it's cyto-toxic analysis.

In present investigation, Carica papaya leaf extract has been employed as a bio-reductant agent in order to synthesize ecologically sustainable bio-coupled gold nanoparticles. The formation of gold nanoparticles was confirmed based on colour change of solution and its surface plasmon resonance peak measured using UV-Vis Spectrophotometer (UV-Vis). The Morphology and size of nanoparticles were determined using transmission electron microscope (SEM/TEM), and its crystalline structure by X-ray diffraction studies. Surface area was determined via BET isotherm analysis. The elemental composition of Au nanoparticles was developed using the technique of energy dispersive spectroscopy (EDS). Furthermore, FTIR analysis delineated the presence of functional groups present in the samples of the synthesized AuNPs. Thus, the efficiency of bio coupled Au nanoparticles in photo catalytically decomposing methylene blue was examined under the influence of visible light., the lethal MB colorant had been reduced to 95 % Within 90 min. And also 60% TOC removal was recorded after 5 min of degradation reaction, which increased to 99% after 90 min. Furthermore, cytotoxic experiments on Michigan Cancer Foundations-7 (MCF-7) cell lines showed that Au nanoparticles are effective anticancer agents with an IC50 of 87.2 g/mL on the top of the present work revealed the eco-safety and affordable production of Au nanoparticles from Carica papaya leaf extract, which displayed photocatalytic debasement of organic pollutants and cyto-toxicity effects was investigated.

The Changes in Metabolites, Quality Components, and Antioxidant Activity of Tea (Camellia sinensis) Infected with Exobasidium vexans by Applying UPLC-MS/MS-Based Widely Targeted Metabolome and Biochemical Analysis.

Blister blight infection with Exobasidium vexans is one of the most destructive foliar diseases that seriously affect the quality and yield of tea. This research investigated the metabolite changes of healthy and infected leaves on tea cultivar 'Fuding Dabaicha' and further explored the potential antimicrobial substances against E. vexans infection. In total, 1,166 compounds were identified during the entire course of an infection, among which 73 different common compounds were significantly accumulated involved in the important antimicrobial substances of flavonoids and phenolic acids, including kaempferol (3,5,7,4'-tetrahydroxyflavone), kaempferol-3-O-sophoroside-7-O-glucoside, phloretin, 2,4,6-trihydroxybenzoic acid, galloylprocyanidin B4, and procyanidin C1 3'-O-gallate, which indicated that these metabolites might positively dominate resistance to E. vexans. Furthermore, relevant biological pathways, such as the flavone and flavonol biosynthesis, flavonoid biosynthesis, and phenylpropane pathways, were more closely related to resistance to E. vexans. Additionally, total flavonoids, phenolics, alkaloids, and terpenoids contributing to antimicrobial and antioxidant capacity were significantly altered during four different infection periods, especially the Leaf_S2 stage (the second stage of infection), in which the most concentration accumulated. The leaves affected by E. vexans infection at the second stage had the relatively highest antioxidant activity. Accordingly, this study provides a theoretical support for and comprehensive insights into the effects on the metabolite changes, tea quality components, and antioxidant activity of blister blight caused by E. vexans.

Simultaneously characterization of multiple constituents in Valeriana jatamansi Jones using an online supercritical fluid extraction-high-performance liquid chromatography/supercritical fluid chromatography-mass spectrometry system.

Valeriana jatamansi Jones is a commonly used traditional Chinese medicine, boasting rich effective compositions with versatile chemical structures and wide polarity, including iridoids, chlorogenic acid, and flavonoids. Previous reports indicate that conventional high-performance liquid chromatography (HPLC) analytical methods have proven inefficient performance in comprehensively characterizing components in Valeriana jatamansi. In the present study, a hybrid online analytical platform combining supercritical fluid extraction with both conventional HPLC separation (reverse phase) and supercritical fluid chromatography (normal phase) has been established and validated. This system can provide online extraction with two different chromatographic separation modes to increase separation ability and has been connected to a mass spectrometer to acquire high-resolution mass spectrometry data. Then, the online platform was applied to screening components in Valeriana jatamansi. A total of 117 compounds were identified, including five lignans, 18 organic acids, six flavonoids, and 88 iridoids. Thirty-three compounds were reported from Valeriana jatamansi for the first time. These results enrich our understanding of the components of Valeriana jatamansi and prove that the developed online platform in this study is a robust approach for accelerating working efficiency in comprehensively analyzing complicated samples.

Chemical profiling of Simiao pill and quantification of main effective constituents in it by ultra-high-performance liquid chromatography coupled with Q Exactive Orbitrap and triple quadrupole mass spectrometry.

Simiao pill is one of the most commonly used prescriptions in traditional Chinese medicine for the treatment of hyperuricemia and gout. However, methods based on more accurate and comprehensive qualitative and quantitative analyses of the active ingredients are not yet perfect due to limited methodology. This not only hinders the elucidation of the pharmacological mechanism of Simiao pill, but also its comprehensive clinical development and utilization. In this study, we employed ultra-high-performance liquid chromatography-Q Exactive Orbitrap-mass spectrometry technology to perform rapid analysis and identification of the chemical constituents in Simiao pill. A total of 101 chemical components were identified, including 26 alkaloids, 15 terpenoids, 11 flavonoids, eight steroids, six fatty acids, five limonoids, four saponins, five phenylpropanoids, and 21 other compounds. In addition, we established a new method by high-throughput ultra-high-performance liquid chromatography-Q Exactive Orbitrap-mass spectrometry combined with ultra-high-performance liquid chromatography-triple quadrupole-tandem mass spectrometry technology for quantification of 14 main active ingredients, such as adenosine (1), phellodendrine (2), mangnoflorine (3), ß-ecdysterone (4), 25R-inokosterone (5), 25S-inokosterone (6), jatrorrhizine (7), palmatine (8), chikusetsu saponin IVa (9), limonin (10), atractylenolide III (11), atractylenolide I (12), obacunone (13), and atractylenolide II (14) in Simiao pill. This work laid a foundation for further analysis and quality control of effective components in Simiao pill.

Liquid chromatography-mass spectrometry-based strategy for systematic profiling of chemical components and associated quantitative analysis of quality markers in Qi-Wei-Tong-Bi oral liquid.

Qi-Wei-Tong-Bi oral liquid (QWTB), a famous Chinese medicine preparation composed of seven crude drugs has a good therapeutic effect on rheumatoid arthritis and is widely used in China. However, its chemical composition and quality control have not been comprehensively and systematically investigated. In this study, high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry was employed for its chemical profiling. As a result, 100 components were chemically characterized. Additionally, high-performance liquid chromatography coupled with a quadrupole linear ion trap mass spectrometry method was developed to simultaneously quantify nine bioactive components (hyperoside, ononin, quercetin, sinomenine, magnoflorine, gallic acid, protocatechuic acid, monotropein, and cyclo-(Pro-Tyr)) in multiple-reaction monitoring mode. After successful validation in terms of linearity, precision, repeatability, and recovery, the assay method was applied for the determination of 10 batches of QWTB. The results showed that QWTB was enriched in sinomenine and magnoflorine with the highest amount up to hundreds or even thousands of µg/mL, while quercetin, ononin, cyclo-(Pro-Tyr), and hyperoside were much lower with the lowest content below 10 µg/mL. This study work would help to reveal the chemical profiling and provide a valuable and reliable approach for quality evaluation and even pharmacodynamic material basis studies of QWTB.

Rapid identification of chemical components and screening of acetylcholinesterase inhibitors from Dalbergia odorifera based on mass defect and diagnostic ion filtering strategy, affinity ultrafiltration, and liquid chromatography-tandem mass spectrometry.

Dalbergia odorifera is a natural product rich in pharmacological ingredients, but the comprehensive characterization and rapid profiling of active components remain a challenge. Thus, an integrated data mining and identification strategy was exploited to efficiently identify the chemical constituents and screen acetylcholinesterase inhibitors (AChEIs) through affinity ultrafiltration and ultra-high-performance liquid chromatography-mass spectrometry (AUF-UHPLC-MS). As a result, polygonal mass defect filtering, diagnostic product ions, and neutral loss rules were created for rapid structural classification and component identification. A total of 140 flavonoids were tentatively characterized, including 41 isoflavonoids, 23 flavanones, 21 isoflavans, 19 flavones and flavonols, 13 neoflavonoids, 11 isoflavanones, seven flavone glycosides, and five chalcones. Subsequently, six natural AChEIs including tectorigenin, fisetin, dalbergin, pterostilbene, isoliquiritigenin, and biochanin A were screened out using AUF-UHPLC-MS and molecular docking. Meanwhile, the AChE inhibitory activities of the six compounds were assessed in vitro, tectorigenin, fisetinand, and dalbergin have moderate inhibitory activity. In conclusion, a novel strategy for systematic characterization and further screening of active compounds in natural products was established, which provides a material basis for quality control of Dalbergia odorifera.

Floral scents, specialized metabolites and stress-response activities in Heritiera fomes and Bruguiera gymnorrhiza from Sundarban mangrove ecosystem.

Floral biochemistry and stress physiology is an underexplored aspect of mangroves, which should be investigated as part of preservation and restoration efforts. A thriving true mangrove tree (Bruguiera gymnorrhiza (L.) Lamk.) and a threatened mangrove-associate species (Heritiera fomes Buch. Ham.) were studied in the Sundarban region of India for seasonal variations in floral odours, non-volatile phytochemicals, antioxidant enzyme activities, and surface water chemistry in surrounding habitat. Both species were found to exhibit significant differences in floral volatilomes, protein contents, antioxidant enzyme activities, total flavonoids, and total phenolic contents between spring and autumn blooms. The bird-pollinated flowers of B. gymnorrhiza also showed considerable seasonal differences in floral anthocyanin and proline contents, indicating vulnerability of the post-anthesis open flowers to environmental factors. Contrarily to previous findings, B. gymnorrhiza floral bouquet appeared to be enriched in various classes of volatiles - dominated by sulphurous compounds in bud stage and terpenoids in open stage. Floral anthocyanins, contributing to the striking colouration of the calyx, were found to comprise cyanidin and delphinidin derivatives. Other glycosides of cyanidin and delphinidin were detected in H. fomes flowers, contributing to visual guides to potential food rewards for pollinating insects. Floral tissue in H. fomes was found to be protected by densely overlapping layers of stellate trichomes containing sesquiterpenoids as phytoprotectants. Comparison of the two floral species suggested that H. fomes flowering is optimized to oligohaline (but not freshwater) vernal conditions; whereas B. gymnorrhiza blooms are adapted for biologically enriched (including abundant herbivores and microbial growth), mesohaline forest habitats.