Comprehensive Chemical Profiling Research Articles

Dual Assay Validation of Rosmarinus officinalis Extract as an Inhibitor of SARS-CoV-2 Spike Protein: Combining Pseudovirus Testing, Yeast Two-Hybrid, and UPLC-Q Exactive Orbitrap-MS Profiling.

This study evaluates the effectiveness of Traditional Chinese Medicine (TCM) extracts in blocking the interaction between the SARS-CoV-2 Spike protein and human ACE2 receptor, utilizing a dual-method approach to explore the antiviral potential of natural compounds. This work aims to evaluate the capability of TCM extracts in inhibiting the SARS-CoV-2 Spike protein and ACE2 receptor interaction using advanced biochemical assays. A dual-method screening approach was utilized, beginning with a pseudovirus assay to assess the inhibition capabilities of TCM extracts invitro, followed by a split-ubiquitin yeast two-hybrid (Y2H) system to validate interactions in live cells. Active compounds were characterized and quantified using UPLC-Q-Exactive-Orbitrap-MS. Among the 91 TCM extracts tested, Rosmarinus officinalis exhibited the most potent inhibition in both pseudovirus and Y2H assays, significantly reducing viral entry and disrupting the Spike-ACE2 interaction. Comprehensive chemical profiling via UPLC-Q-Exactive-Orbitrap-MS identified 132 compounds, including phenolics, flavonoids, and terpenoids. This research validates the use of TCM extracts in viral inhibition strategies, demonstrating the utility of integrating traditional remedies with modern scientific approaches to discover new therapeutic agents.

An integrated approach to evaluating water contaminants and evaporation in agricultural water distribution systems

This study presents an innovative approach for assessing water quality in agricultural irrigation networks, integrating stable isotope analysis, in vivo zebrafish screening, and comprehensive chemical profiling to investigate the occurrence, transformation, and potential toxicity of organic contaminants. Stable isotope analysis was used to measure evaporation as a proxy for water residence time in the canal, while liquid chromatography-high resolution mass spectrometry (LC-HRMS) identified a range of organic compounds in water samples collected from both the irrigation canal and its source river. Results indicated a reduction in contaminant levels in the canal compared to the river, with the most significant evaporation and concentration changes occurring at a holding reservoir, suggesting that managing residence time could help reduce water loss in arid irrigation networks. The data also highlighted how evaporation, particularly during the dry, hot season, influences contaminant dynamics. Hierarchical clustering of LC-HRMS results showed notable differences between the chemical profiles of canal and river samples, indicating that irrigation systems may contribute to the degradation or removal of certain compounds. Over 60 % of detected compounds were naturally derived, with anthropogenic contaminants like pesticides and personal care products further highlighting human impacts. Priority contaminants, including DEET and 2-naphthalene sulfonic acid, likely originated from urban activities upstream. Initial screening using zebrafish embryos showed bioactivity across sites, confirming the presence of contaminants needing further examination. Correlation analysis linked natural compounds to evaporation rates, suggesting that flora and fauna play significant roles in the chemical makeup of canal water. Overall, this approach provides a comprehensive framework for monitoring irrigation water, offering insights into contaminant behavior and supporting the development of standardized methods for assessing chemical fate and ecological risks in agricultural irrigation systems.

Chemical and metabolic profiling of Amaryllidaceae alkaloids in the bulbs of Narcissus tazetta L. var. chinensis Roem using liquid chromatography–tandem mass spectrometry with data mining strategy

RationaleThe bulbs of Narcissus tazetta L. var. chinensis Roem (BNTCR) has been used as an herbal medicine for the treatment of carbuncles in China. The previous phytochemical studies indicated that the main active components of BNTCR were Amarllidaceae alkaloids (AAs). However, the comprehensive chemical and metabolic profiling of AAs in BNTCR remains underexplored. Therefore, it is necessary to establish an accurate and rapid approach for chemical characterization and metabolic profiling of AAs in BNTCR.MethodsThe structural elucidation of natural products by ultra‐high performance liquid chromatography coupled to quadrupole time of flight tandem mass spectrometry (UHPLC‐QTOF‐MS/MS) with outstanding properties is still limited due to complex mixtures that contain hundreds of compounds. In this study, we employed UHPLC‐QTOF‐MS/MS with a data mining strategy, including diagnostic fragment ions (DFIs) and neutral loss (NL), for rapid classifying and identifying AAs in BNTCR and prototypes absorbed into the blood of mice after oral administration of BNTCR extract.ResultsAs a result, 87 AAs, including 13 narciclasine type, 13 homolycorine type, 17 lycorine type, 12 galanthamine type, 25 haemanthamine type, and 7 tazettine type, were tentatively characterized (6 verified with authentic standards). In addition, a total of 44 prototypes were identified in mice plasma, urine, and fecal samples. Among them, 8 prototypes were found in plasma, 36 in urine, and 40 in feces, respectively. Lycorine, pseudolycorine, homolycorine, 8‐O‐demetylhomolycorine, and tazettine, as major AAs in BNTCR, were absorbed into the blood.ConclusionsOur findings provided a crucial step for the elucidation of the active compounds in BNTCR for treatment of carbuncles. In the future, the developed strategy could also be applied for identifying AAs in other herbal medicines from Amarllidaceae.

High-Resolution Tandem Mass Spectrometry for Metabolic Profiling of Ocotea diospyrifolia (Meisn.) Mez Leaves.

Ocotea is an important genusof Lauraceae plant familythat comprises over 400 species, many of which pose challenges in taxonomicdifferentiation due to their complex botanical characteristics. Chemosystematics, and more recently, chemophenetics, have emerged as valuable tools to address these challenges based on their natural products (NPs) composition. O. diospyrifolia (Meisn.) Mez is a poorly studied species with known pharmacological potential. Here, we applied ultra-high performance liquid chromatography coupled with high-resolution tandem mass spectrometry (UHPLC-HRMS) allied to a curated in-house database with all previous isolated NPs from the Ocotea genus (OcoteaDB), gas phase fragmentations reactions, and biosynthesis. The strategy resulted in compounds annotated in confidence levels 2 (n=27), 3 (n=231), and 4 (n=21) according to the Metabolomics Standards Initiative (MSI). Additional annotations based on fragmentation proposals (n=16) were also included. The study revealed that O. diospyrifolia is a great alkaloid producer, even though different lignoids, which also comes from the shikimate pathway, were annotated. Additionally, the flavonoid profile predominantly consists of flavonol glycosides, complementing prior reports. This study provides the first comprehensive chemical profile of O. diospyrifolia leaves, which corroborates the chemotaxonomy of the species, and also contributes to further characterization studies, as the UHPLC-HRMS data is publicly available.

Extraction of fermentable sugars and phenolic compounds from Colombian cashew (Anacardium occidentale) nut shells using subcritical water technology: Response surface methodology and chemical profiling

Subcritical water extraction (SCWE) is a novel technology that uses water at high pressure and temperature to recover bioactive compounds. While promising, further studies are needed to fully understand the potential of SCWE when applied to cashew nut shells (CNS), which are rich in phenolic compounds, carbohydrates, and other natural substances. This study aimed to evaluate SCWE applied to CNS from Vichada, Colombia, using a surface response methodology and to perform a comprehensive chemical profiling of the recovered extracts and the remaining solids. A Box-Behnken experimental design was employed to study the extraction process, focusing on variables such as temperature, pressure, and solid-to-solvent ratio. The liquid extracts were analyzed using ultra-high-performance liquid chromatography and gas chromatography coupled with mass spectrometry, while the extracted solids were characterized using Fourier-transform infrared spectroscopy and scanning electron microscopy. The liquid extracts revealed a variety of compounds, including xylose, glucose, arabinose, long-chain phenols, organic acids, and furans. Extraction conditions significantly influenced the distribution of these compounds, with the optimal conditions for extracting fermentable sugars and organic acids identified as 180 °C, 15 bar, and a 20:1 mL/g solid-to-solvent ratio. The resulting hydrochar comprised lignin (58.82 ± 3.44 %) and structural carbohydrates (approximately 40 %), showing thermal stability up to 200 °C, OH functional groups on its surface, and a textured morphology under microscopy. These by-products have potential applications in various fields. This study demonstrates that SCWE effectively recovers valuable compounds from CNS for use in fermentation processes, suggesting that the resulting hydrochar could be utilized in soil amendment, adsorption, or energy applications. SCWE is highlighted as an innovative and environmentally friendly technology for managing cashew residual biomass, promoting sustainability and circularity in this production chain.

Seasonal and circadian rhythms of clerodane diterpenes and glycosylated flavonoids in two varieties of Casearia sylvestris Sw. (Salicaceae)

Casearia sylvestris Sw. (Salicaceae) is noted for its morphological and chemical plasticity and pharmacological properties. The present study investigates two of its varieties: C. sylvestris var. sylvestris, predominant in dense and humid forests and ecotones and characterized by clerodane diterpenes; and C. sylvestris var. lingua, mainly found in xeric and open savannah areas and containing phenolic compounds. Despite their comprehensive chemical profiles, the dynamics of clerodane diterpenes and glycosylated flavonoids remain unknown. This study thus aimed to describe seasonal and circadian variations in their content in the leaves of the two varieties. The relative contents of five diterpenes and three glycosylated flavonoids were monitored monthly, every 3 h for 48 h, over 1 year via high-performance liquid chromatography coupled to diode array detection (HPLC-UV-DAD). The differential expression of photosynthetic proteins (Rubisco and photosystem II) was analyzed by Western blotting. The contents of both chemical classes decreased during the reproductive stage, though the prevalence of diterpenes in var. sylvestris and flavonoids in var. lingua remained unchanged; furthermore, even when the plants are grown under the same geographic and environmental conditions, Rubisco expression in var. lingua is twice that of var. sylvestris. In var. lingua, photosystem II proteins are 10% less expressed. The study reveals the circadian and seasonal fluctuations and, thus, prevalence of the two main compound classes in the examined varieties. The expression of the investigated photosynthetic proteins provides insights into the two varieties, supporting the prevalence of var. lingua in Cerrado areas and var. sylvestris in Atlantic Forest areas.

Gaseous and aerosol emissions from open burning of tree pruning and hedge trimming residues: Detailed composition and toxicity

Gaseous and PM10 samples were collected during the open burning of pruning residues (olive branches and garden waste) and characterised by distinct analytical techniques to obtain comprehensive chemical emission profiles. Oxidative potential (dithiothreoitol and ascorbic acid assays) and cell viability tests were also performed with the aim of evaluating aerosol toxicity. Emission factors (EFs) were as follows (g kg−1 biofuel, dry basis): 1537–1672 for CO2, 41.9–80 for CO, 2.74–6.6 for CH4, 0.89–3.51 for ethane, 0.79–1.78 for ethylene and 0.56–3.47 for formaldehyde. Emissions of PM10, organic carbon (OC) and elemental carbon (EC) were in the ranges 8–41, 3–18, and 0.4–1.5 g kg−1 biofuel, dry basis, respectively. OC accounted for 35–45% of the total PM10 mass, while EC contributed between around 3% and 5%. WSOC/OC ratios varied from 0.4 to 0.6, revealing that a substantial portion of the carbon emitted was hydrosoluble. Water soluble ions constituted around 8–21% of the PM10 mass, with potassium and chloride as the most abundant ions in all samples. Levoglucosan, widely used a reliable biomass burning tracer, was found in significant amounts in all samples (up to 1.2% of the PM10 mass). Retene, generally pointed out as a biomass combustion biomarker, was the predominant PAH. WSOC and some PAHs showed significant positive correlations with the intrinsic OP measured with the DTT assay, while the OPAA was significantly correlated with some trace metals, such as Fe or Ni. All samples significantly reduced the viability of alveolar epithelial cells.

Qingfei Huoxue Decoction and Its Active Component Narirutin Alleviate LPS-Induced Acute Lung Injury by Regulating TLR4/NF-κB Pathway Mediated Inflammation.

Acute lung injury (ALI) is a life-threatening clinical syndrome with high mortality. Currently, the safe and effective therapies for ALI patients are still limited. Qingfei Huoxue decoction (QFHXD) is a hospital agreement prescription for treating pulmonary diseases and displays a remarkable efficacy. However, the pharmacological effect of QFHXD on preventing lipopolysaccharide (LPS)-induced ALI has yet to be reported, let alone questions of potential molecular mechanisms and anti-ALI active substances. To answer the above-mentioned questions, histopathological observation and kit detection were performed to estimate the protective effect of QFHXD pretreatment against LPS-induced ALI. Based on comprehensive chemical profiling of QFHXD, a network pharmacology strategy and experimental validation were integrated to elucidate the underlying functional mechanisms. The potential anti-ALI active components were identified by molecular docking. The anti-ALI activity of narirutin and its anti-inflammatory mechanism were further validated using animal and molecular experiments. Pretreatment with different doses of QFHXD effectively mitigated histopathological lesions and systemic inflammation caused by LPS stimulation. A detailed analysis of established compound-target-disease network revealed the strong correlation between anti-ALI action of QFHXD and inflammatory mechanisms. Compared with the model group, QFHXD intervention markedly restrained the abnormally increased transcription and protein levels of pro-inflammatory factors (TLR4, NF-κB, IL-6, IL-1β, and TNF-α) in lung tissues of ALI mice. The results of molecular docking highlighted the anti-ALI potential of narirutin targeting to TLR4 and NF-κB p65. In addition to the protective effect of narirutin on suppressing LPS-induced pathological changes, we found that narirutin pretreatment effectively normalized the disordered protein levels of above pro-inflammatory factors of ALI mice. These interesting findings indicate the beneficial effects of QFHXD and its active component narirutin against ALI partly via regulating TLR4/NF-κB mediated inflammation. This work contributes to the development of novel medications for ALI patients.

Shaoyao-Gancao Decoction, a famous Chinese medicine formula, protects against APAP-induced liver injury by promoting autophagy/mitophagy

BackgroundAcetaminophen (APAP)-induced hepatotoxicity is a major cause of acute liver failure (ALF), during which autophagy is triggered as a cellular defense mechanism. Shaoyao-Gancao Decoction (SGD), a traditional prescription in Chinese Medicine, is renowned for its therapeutic effects on liver diseases. However, the efficacy and mechanisms of SGD in treating APAP-induced liver injury remain underexplored. PurposeThis study aims to provide robust evidence regarding the protective effects of SGD against APAP overdose in vitro and in vivo, as well as to elucidate its hepatoprotective mechanisms and active components. Study designThe hepatoprotective mechanisms and active components of SGD were investigated through a combination of in vivo and in vitro experiments. MethodsThe protective effects of SGD on APAP-induced liver injury were assessed using a murine model and primary hepatocytes. RNA sequencing and subsequent experimental validations were conducted to uncover the underlying mechanisms of SGD's hepatoprotective actions. Comprehensive chemical profiling of SGD was performed using UHPLC-Q-Exactive Orbitrap HRMS to identify potential active ingredients. Immunohistochemistry, immunofluorescence, quantitative real-time PCR (qPCR), western blotting, enzyme-linked immunosorbent assay (ELISA), and flow cytometry were utilized to investigate the specific cellular changes in liver tissues and hepatocytes influenced by SGD. ResultsSGD was observed to mitigate APAP-induced mitochondrial damage, inflammation, and necrosis by promoting mitochondrial autophagy. The inhibition of autophagy negated the hepatoprotective effects of SGD. Additionally, a detailed characterization of SGD's chemical composition revealed that Licoisoflavone B, Liquiritin, Liquiritin apioside, Licorice saponin G2 and Paeoniflorin Sulfit were potentially critical compounds in the regulation of autophagy and mitophagy. ConclusionOur findings demonstrate that SGD promotes autophagy/mitophagy, which effectively mitigates APAP-induced hepatotoxicity, suggesting SGD's potential as a promising therapeutic agent for APAP-induced liver injury.

LC-MS based strategy for chemical profiling and quantification of dispensing granules of Ginkgo biloba seeds

Ginkgo biloba seeds have been used as a traditional Chinese medicine for hundreds of years to treat diseases such as cervicitis, cough, asthma and other lung diseases. As a novel form, the dispensing granules (GSDG) of Ginkgo biloba seeds have been widely employed in clinic. However, its chemical profiling is not yet clear, which has restricted in-depth research in many fields.In this study, a high performance liquid chromatography coupled with quardrupole time-of-flight mass spectrometry method was used for the component characteration with the help of accurate molecular weights, fragmentation pathways, reported data, literatures and even some reference standards. Furthermore, in multiple-reaction monitoring mode, a high performance liquid chromatography coupled with quadrupole linear ion trap mass spectrometry method was developed and applied for simultaneous determination of the bioactive phytochemicals.As a result, a total of 56 components in GSDG were identified including 12 amino acids, 9 organic acids, 6 nucleosides and nucleobases, 6 flavonoids, 5 vitamins, 5 terpenoid lactones, 4 carbohydrates and 9 other compounds As for quantitative analysis, glutamic acid, asparatic acid, histidine, ginkgolide A, ginkgolide B, ginkgolide C, ginkgolide J, eucomic acid, N-(N-glucopyranosyl)-indoleacetylaspartate and N-(N-glucopyranosyl)-indoleacetylglutamate were selected as the analytes for quanlity marker of GSDG. After necessary validation tests, the developed quantitative method was successfully put into use for 10 batches of GSDG. In all batches, N-(N-glucopyranosyl)-indoleacetylaspartate was the richest phytochemical with the amount of 17.3–25.7 mg/g while ginkgolide J (0.0197–0.0335 mg/g) was determined to be the poorest.The study is supposed to exhibit a comprehensive chemical profiling and to provide some strong basis for preparation technology, quality control and even for action mechanism of GSDG, this novel form of Chinese medicine.

Comprehensive chemical profiling with UHPLC-MS, in-vitro, in-silico, and in-vivo antidiabetic potential of Typha domingensis Pers; A novel source of bioactive compounds

Aim of studyTypha is one of the valuable plant genera in folklore use in diabetes, and it can be a good source of bioactive chemicals. The current project was planned to investigate the pharmaceutical potential of n-butanol fraction of Typha domingensis Pers. (TDBF), a less explored medicinal plant. Materials and methodsThe phytochemical composition of the TDBF was assessed through a comprehensive analysis, encompassing the quantification of total bioactive contents (including total tannins and HPLC-PDA quantification) and a thorough exploration of secondary metabolites through scanning with UHPLC-MS. The pharmacological assessment included the determination of antioxidant activity (Total Antioxidant Capacity and Metal Chelating Assay), hemolytic potential, in-vitro antidiabetic effects (α-glucosidase and α-amylase inhibition, and antiglycation activity), as well as in-vivo antidiabetic activities. Molecular docking and ADMET studies were also performed for UHPLC-MS identified compounds. ResultsThe TDBF showed 134.76 ± 8.23 mg TAE/g total tannin contents. With HPLC-PDA, p-Hydroxy benzoic acid and p-Coumaric acid were quantified. During UHPLC-MS scanning, a total of five bioactive metabolites were identified in the negative mode, while 54 were detected in the positive mode. The in-vivo assessment of antidiabetic activity revealed a notable reduction in blood glucose levels in diabetic rats following treatment with the extract, demonstrating its efficacy compared to the control groups. Furthermore, the extract exhibited a positive impact on renal and liver function, evidenced by lowered levels of serum urea, ALT, ALP, creatinine, and a decrease in serum cholesterol levels. ConclusionThe results of this study showed that Typha domingensis Pers. possesses a variety of bioactive compounds and demonstrates notable potential in regulating diabetes. The study recommends further investigation into isolating these bioactive phytochemicals for their potential therapeutic applications across various diseases.

The biosynthetic pathway of the hallucinogen mescaline and its heterologous reconstruction

Mescaline, among the earliest identified natural hallucinogens, holds great potential in psychotherapy treatment. Nonetheless, despite the existence of a postulated biosynthetic pathway for more than half a century, the specific enzymes involved in this process are yet to be identified. In this study, we investigated the cactus Lophophora williamsii (Peyote), the largest known natural producer of the phenethylamine mescaline. We employed a multi-faceted approach, combining de novo whole-genome and transcriptome sequencing with comprehensive chemical profiling, enzymatic assays, molecular modeling, and pathway engineering for pathway elucidation. We identified four groups of enzymes responsible for the six catalytic steps in the mescaline biosynthetic pathway, and an N-methyltransferase enzyme that N-methylates all phenethylamine intermediates, likely modulating mescaline levels in Peyote. Finally, we reconstructed the mescaline biosynthetic pathway in both Nicotiana benthamiana plants and yeast cells, providing novel insights into several challenges hindering complete heterologous mescaline production. Taken together, our study opens up avenues for exploration of sustainable production approaches and responsible utilization of mescaline, safeguarding this valuable natural resource for future generations.

Comprehensive Chemical Profiling and Mechanistic Insight into Anticancer Activity of Annona muricata Leaves Extract.

The aqueous extract of Annona muricata L. leaves was thoroughly analyzed using the UPLC-MS/MS, in addition to a new approach of examination of the extract's impact on cancer of EAC(Ehrlich ascites carcinoma) in albino male mice. The aim was to investigate the diversity of the phytochemical constituents of the aqueous leaf capsule extract and their impacts on EAC as anticancer agents. The UPLC-ESI-MS/MS screening resulted in 410 tentatively identified metabolites. Among them, 384 compounds were tentatively identified in a previous study, besides a number of 26 compounds belonging to acetogenins, phenolics, flavonoids, alkaloids, and other miscellaneous compounds, which were exclusively identified in the aqueous extract of the leaf capsule. Interestingly, a new compound was tentatively characterized as galloyl-quinic acid-rutinoside. This study also demonstrated that treating EAC mice with an extract from A. muricata leaves significantly improved the abnormalities in the expression of pro-apoptotic (Bax and caspase-3) and anti-apoptotic (Bcl-2) genes. Furthermore, the extract showed good protection against induced Ehrlich hepatocarcinoma, according to the microscopical, histological, and immune-histochemical analyses of the liver tissues and tumor mass.

Evaluation of Arabica Coffee Fermentation Using Machine Learning

This study explores the variances in the organic, chemical, and sensory attributes of fermented coffee beans, specifically examining how post-harvest processes influence cup quality. Coffee fruits from the Catuaí IAC-144 variety were processed using both natural coffee (NC) and pulped coffee (PC) methods. The fruits were then subjected to self-induced anaerobic fermentation (SIAF) using one of the following fermentation methods: solid-state fermentation (SSF) or submerged fermentation (SMF). Within these methods, either spontaneous fermentation (SPF) or starter culture fermentation (SCF) was applied. Each method was conducted over periods of 24, 48, and 72 h. For this purpose, two-hundred-liter bioreactors were used, along with two control treatments. Numerous parameters were monitored throughout the fermentation process. A comprehensive chemical profiling and sensory analysis, adhering to the guidelines of the Specialty Coffee Association, were conducted to evaluate the influence of these fermentation processes on the flavor, aroma, and body characteristics of the coffee beverage across multiple dimensions. Data analysis and predictive modeling were performed using machine learning techniques. This study found that NC exhibited a higher production of acids (citric, malic, succinic, and lactic) compared to PC, resulting in distinct chemical and sensory profiles. The decision tree showed that fructose and malic and succinic acids were identified as the main factors enhancing sensory notes during cupping. SMF promoted higher concentrations of lactic acid, while SSF led to increased ethanol content. Consequently, the SIAF process enhances the sensory quality of coffee, adding value to the product by generating diverse sensory profiles.

Screening of Coconut (Cocos nucifera Linn.) Shell for its Bioactive Secondary Metabolites and Analogous Pharmacotherapeutic Prospective

Abstract Background: Coconut shell is an inexpensive, easily available, and usually discarded material from the plant source Cocos nucifera Linn. belonging to the Arecaceae family. The internal administration of water boiled with endocarp of coconut fruit (coconut shell) is used as a folklore remedy in Kerala for treating metabolic disorders. This folklore claim has to be scientifically validated by comprehensive chemical profiling of coconut (Cocos nucifera Linn.) shell. Aim: The present study was designed to conduct a systematic screening of coconut shell for identification of its bioactive secondary metabolites and validation of its analogous pharmacotherapeutic potentials. Materials and Methods: The present research work is focused on the screening of dried ripe coconut (Cocos nucifera Linn.) shell for its bioactive secondary metabolites based on microscopic, histochemical, and phytochemical studies. Results: Characteristic presence of thin-walled fibers and fibrosclereids were observed in the powder microscopy of coconut shell. Histochemical studies were suggestive of the presence of lignified cells and tannins in the test drug. Further phytochemical studies of Cocos nucifera Linn. ascertained that the endocarp is abounded with diverse bioactive phytoconstituents like flavonoids, alkaloids, phenols, steroids, tannins, and saponins which possess varied antioxidant, anti-inflammatory, anti-obesity, and antidiabetic activities. Conclusion: The study outcome suggests coconut shell as a novel natural source of various bioactive secondary metabolites and these findings can be integrated for further researches exploring the comprehensive pharmacotherapeutic prospective of the test drug.

SECONDARY METABOLITE PROFILING OF ETHYL ACETATE AND WATER FRACTIONS OF ETHANOL EXTRACT OF Eugenia Aqueum (BURM. F) ALSTON LEAVES USING UHPLC-Q-ORBITRAP HRMS

Eugenia aqueum (Burm. F) Alston, which is frequently referred to as a watery rose apple, has demonstrated various biological and pharmacological effects. Bioactive constituents such as phenolics, flavonoids, steroids, and triterpenoids have been identified from the leaves of this plant. However, a comprehensive analysis of its secondary metabolites has not been conducted to date. In this research, advanced liquid chromatography, specifically ultra-highperformance liquid chromatography (UHPLC), was employed alongside high-resolution mass spectrometry that utilizes quadrupole-Orbitrap technology (Q-Orbitrap HRMS) to analyze the metabolites present in the ethyl acetate and aqueous fractions obtained from 96% ethanol extracts of E. aqueum leaves. A total of thirty-three different chemical compounds were provisionally identified by analyzing precise measurements of precursor and fragment ions. The ethyl acetate fraction exhibited a higher number of identified peaks compared to the water fraction. The identified metabolites included phenolics, flavonoids, terpenoids, steroids, fatty acids, lignans, porphyrins, and chlorophyll fragments. These findings offer a comprehensive chemical profile of the watery rose apple, contributing valuable insights into correlating bioactive metabolites with the plant's biological activities.

Fatty Acid Profile of Snakehead (Channa striata) and Its By-Product by GC-MS

The increasing demand for sustainable and high-quality food sources has led to a growing interest in exploring alternative protein options. Fish-derived products, known for their nutritional value, unique flavor profiles, and potential health benefits, have gained significant attention. Among these, snakehead (Channa striata) and its by-products have emerged as promising resources for various food applications, including fish powder production. Fish powder holds immense potential in the food industry as a versatile ingredient, capable of enhancing nutritional content while minimizing waste. This research focuses on investigating the fatty acid composition and volatile compounds present in snakehead fish powder and its by-products. The study employs a combination of analytical techniques, namely gas chromatography-mass spectrometry (GC-MS) and lipid extraction methods, to identify and quantify fatty acids and volatile compounds in the fish powder samples, providing a comprehensive chemical profile. The data reveals variations in the fatty acid composition among different components of the snakehead powder samples, influenced by the fish's feeding habits. The presence of essential fatty acids, including omega-3 and omega-6, highlights the potential health benefits of consuming snakehead powder. Moreover, the identification of odd chain saturated fatty acids (OCS-FAs) in the samples indicates their potential contribution to human health. Notably, snakehead powder contains docosahexaenoic acid (DHA) and eicosapentaenoic acid (EPA), which have reported preventive effects on human coronary artery disease. In conclusion, snakehead powder is a valuable source of protein and essential fatty acids, with potential implications for human health. The study emphasizes the significance of incorporating polyunsaturated fatty acids (PUFAs) into the human diet, potentially through fish powder consumption. Overall, the findings highlight the potential benefits of snakehead meat, head, skin, and bone, encouraging the development of functional food products and their potential use in preventing stunting.

A structural similarity networking assisted collision cross-section prediction interval filtering strategy for multi-compound identification of complex matrix by ion-mobility mass spectrometry

Ion mobility coupled with mass spectrometry (IM-MS), an emerging technology for analysis of complex matrix, has been facing challenges due to the complexities of chemical structures and original data, as well as low-efficiency and error-proneness of manual operations. In this study, we developed a structural similarity networking assisted collision cross-section prediction interval filtering (SSN-CCSPIF) strategy. We first carried out a structural similarity networking (SSN) based on Tanimoto similarities among Morgan fingerprints to classify the authentic compounds potentially existing in complex matrix. By performing automatic regressive prediction statistics on mass-to-charge ratios (m/z) and collision cross-sections (CCS) with a self-built Python software, we explored the IM-MS feature trendlines, established filtering intervals and filtered potential compounds for each SSN classification. Chemical structures of all filtered compounds were further characterized by interpreting their multidimensional IM-MS data. To evaluate the applicability of SSN-CCSPIF, we selected Ginkgo biloba extract and dripping pills. The SSN-CCSPIF subtracted more background interferences (43.24%∼43.92%) than other similar strategies with conventional ClassyFire criteria (10.71%∼12.13%) or without compound classification (35.73%∼36.63%). Totally, 229 compounds, including eight potential new compounds, were characterized. Among them, seven isomeric pairs were discriminated with the integration of IM-separation. Using SSN-CCSPIF, we can achieve high-efficient analysis of complex IM-MS data and comprehensive chemical profiling of complex matrix to reveal their material basis.

Qualitative and quantitative analysis of the chemical components in Yuquan capsules by using ultra-performance liquid chromatography-mass spectrometry.

The Yuquan capsules is a commonly used traditional Chinese Patent Medicine used for the treatment of diabetes mellitus. In this study, a high-throughput analytical method for identifying the chemical composition of Yuquan capsules was established for the first time by using ultra-performance liquid chromatography-quadrupole time of flight mass spectrometry. The data obtained were subjected to fragment analysis and this was combined with UNIFI processing of natural products. One-hundred sixteen compounds were characterized from Yuquan capsules. Twelve of the bioactive compounds were quantitatively analyzed by ultra-performance liquid chromatography-tandem triple quadrupole mass spectrometry. This study was undertaken to obtain a comprehensive chemical profile analysis as well as to evaluate the overall quality of Yuquan capsules. The results will provide a reference for the quality evaluation of different Yuquan preparations. In addition, the data will enable basic pharmacodynamic research into these extensively used capsules.

Comprehensive chemical profiling of two Dendrobium species and identification of anti-hepatoma active constituents from Dendrobium chrysotoxum by network pharmacology

BackgroundDendrobium nobile and Dendrobium chrysotoxum are important species of the genus Dendrobium and have great economic and medicinal value. However, the medicinal properties of these two plants remain poorly understood. This study aimed to investigate the medical properties of D. nobile and D. chrysotoxum by conducting a comprehensive chemical profiling of the two plants. Additionally, active compounds and predictive targets for anti-hepatoma activity in D. chrysotoxum extracts were identified using Network Pharmacology.ResultsChemical profiling showed that altogether 65 phytochemicals were identified from D. nobile and D. chrysotoxum, with major classes as alkaloids, terpenoids, flavonoids, bibenzyls and phenanthrenes. About 18 compounds were identified as the important differential metabolites in D. nobile and D. chrysotoxum. Furtherly, CCK-8 results showed that the extracts of stems and leaves of D. nobile and D. chrysotoxum could inhibit the growth of Huh-7 cells, and the anti-hepatoma activity of extracts were dose-dependent. Among the extracts, the extract of D. chrysotoxum showed significant anti-hepatoma activity. In order to find the potential mechanism of anti-hepatoma activity of D. chrysotoxum, five key compounds and nine key targets were obtained through constructing and analyzing the compound-target-pathway network. The five key compounds were chrysotobibenzyl, chrysotoxin, moscatilin, gigantol and chrysotoxene. Nine key targets, including GAPDH, EGFR, ESR1, HRAS, SRC, CCND1, HIF1A, ERBB2 and MTOR, could be considered as the core targets of the anti-hepatoma activity of D. chrysotoxum.ConclusionsIn this study, the chemical composition difference and anti-hepatoma activity of stems and leaves of D. nobile and D. chrysotoxum were compared, and the potential anti-hepatoma mechanism of D. chrysotoxum was revealed in a multi-target and multi-pathway manner.