ATP-citrate lyase (ACLY), serving as a critical energy metabolism bridge in tumor cells, is closely implicated in the development of various malignancies. Inhibition or knockout of ACLY has been reported to effectively suppress tumor cell proliferation and induce apoptosis. In this work, we have designed and synthesized 18 dehydrocurvularin cinnamy ACLY inhibitors. Through biological evaluation and molecular dynamics simulations, we systematically explored the structure-activity relationships (SAR) of these derivatives. Compound 4e exhibited potent anti-proliferative activity against MDA-MB-231 and PANC-1 cells with a IC₅₀ value of 0.4 and 1.1 μmol·L^-1, providing crucial insights for structural modification and SAR studies of this class of macrolide derivatives.

A systematic phytochemical investigation of Polygonatum cyrtonema Hua. processed by nine cycles of steaming and sun-drying was carried out using silica gel, Toyopearl HW-40C, octadecylsilyl (ODS) silica gel, and semi-preparative HPLC, leading to the isolation of three nitrogen-containing compounds. The structures of the isolates were elucidated by comprehensive spectroscopic analyses, including HRESIMS, NMR, IR, and UV, and were identified as cyrtoneine F (1), (2S,5S)-5-[(1S)-1-methylpropyl]-3,6-dioxo-2-piperazine propanoic acid (2), (2S,5S)-5-(2-methylpropyl)-3,6-dioxo-2-piperazine propanoic acid (3). Compound 1 was characterized as a new amide, whereas compounds 2 and 3 were determined to be diketopiperazines, which were isolated for the first time from Polygonatum cyrtonema Hua.

The secondary metabolites of the fungus Furcasterigmium sp. L-YB-P1-1, isolated from Jinlun Cave in Guangxi were investigated. The crude extract was separated and purified by chromatographic techniques including thin-layer chromatography (TLC) and high-performance liquid chromatography (HPLC). The structures of the isolated compounds were elucidated through comprehensive spectroscopic analysis such as HNMR and mass spectrometry. Ten compounds were obtained, comprising one new compound, (2R,3S)-2-hydroxy-3-methylpentanoic acid (E)-5′-hydroxy-3′-methylpent-2′-enoate (1) and 9 known compounds: Uridine (2), adenosine (3), 2-methoxyl-β-L-arabinofuranosyl uracil (4), thymidine (5), 2′-O-methyladenosine (6), 5′-O-acetyl-9-β-arabinofuranosyl adenosine (7), uridine-5′-α-hydroxypropanoate (8), asperteretal G (9), and trans-ferulic acid (10). The antioxidant activity of the compounds was evaluated using the DPPH free radical scavenging assay, which revealed that compounds 2-5 and 10 possessed antioxidant activity. Furthermore, the anti-inflammatory activity was assessed by measuring the inhibition of NO production in LPS-induced RAW 264.7 cells using the Griess method, indicating that compound 9 exhibited certain anti-inflammatory activity.

Two compounds were isolated from the traditional Chinese medicine Ganoderma lucidum using various chromatographic techniques. Through methods such as one-dimensional (1D) and two-dimensional (2D) nuclear magnetic resonance (NMR) spectroscopy, both compounds were identified as new lanostane-type triterpenoids. Their absolute configurations were determined via quantum chemical calculations, and they were named baoslingzhines X and Y (1 and 2). In vitro and in vivo experimental results revealed that these two compounds exhibit potent activity against neuroinflammation, oxidative stress, and depression. All animal experiments were approved by the Institutional Animal Care and Use Committee (IACUC) of Shenzhen University (approval number: IACUC-202400148).

Verticillium-derived secondary metabolites have demonstrated promising biological activities, including antibacterial, antitumor, and antimalarial effects. To further explore the chemical diversity and bioactive potential of secondary metabolites from the genus Verticillium, the present study aimed to isolate and characterize secondary metabolites from the fermentation broth of the fungal strain Verticillium sp. SN-1 isolated from Daya Bay, Guangdong Province, China and to evaluate their antibacterial activities. Thirteen compounds were isolated from the crude extract of Verticillium sp. SN-1 using a combination of chromatographic techniques, including normal-phase silica gel column chromatography, reversed-phase ODS column chromatography, and semi-preparative high-performance liquid chromatography (HPLC). Their chemical structures were elucidated by comprehensive spectroscopic analyses, such as nuclear magnetic resonance (NMR) spectroscopy, ultraviolet (UV) spectroscopy, and mass spectrometry (MS). Based on spectral data interpretation, the compounds were identified as cytosporone G (1), verticillpyrone A (2), methyl 1, 5-dihydroxy-3-methylxanthone-6-carboxylate (3), acremonidin E (4), acremonoxide (5), alternethanoxin A (6), janthinone (7), 3-deoxy-methylsulochrin (8), astrophenone (9), acremoxanthone F (10), acremoxanthone C (11), acremoxanthone B (12), and acremonidin G (13). Among these isolates, compounds 1 and 2 were characterized as new compounds, while compounds 3-13 were known secondary metabolites. The antibacterial activities of all isolated compounds were evaluated using the broth microdilution method according to established protocols. The results showed that compounds 4 and 10-13 exhibited significant inhibitory effects against methicillin-resistant Staphylococcus aureus (MRSA), with minimum inhibitory concentrations (MIC) of 32, 16, 32, 8, and 8 μg·mL^-1, respectively. Additionally, compounds 11-13 displayed inhibitory activities against Enterococcus faecalis, with corresponding MIC values of 32, 32, and 8 μg·mL^-1.

Six new compounds including two diarylheptanoids (1, 2), one norlignan (3), and three gingerenols (4-6) were isolated from the rhizoma of Zingiber officinale by column chromatography of Diaion HP-20, MCI Gel CHP-20, Sephadex LH-20, ODS-A gel and semi-preparative HPLC. Structural identification of the isolated compounds was performed via modern spectroscopic methods (1D and 2D NMR, UV, IR, and MS), and they were characterized as 3-keto-5(R)-(6-amino-9H-purin-9-yl)-1, 7-(4-hydroxy-3-methoxyphenyl)-heptane (1), (5α, 6α)1, 5-epoxy-3-one-6-hydroxy-1, 7-(4-dihydroxy-3-methoxyphenyl)-heptane (2), (2S)1-(bis(4-hydroxy-3-methoxyphenyl)methyl)-dihydrofuran-5-(2H)one (3), 1-(4-hydroxy-3-methoxyphenyl)-decane-3, 5, 6-triol (4), 1-(4-hydroxy-3-methoxyphenyl)-decane-3, 8-diol (5) and 1-(4-hydroxy-3-methoxyphenyl)-decane-3, 5, 10-triol (6), by using modern spectroscopic methods (1D and 2D NMR, UV, IR, and MS). The absolute configurations of compounds 1 and 3 were determined through the comparisons of optical rotations in references. However, the ECD data of compound 3 were failed to obtain, and only the relative configuration was determined through the NMR calculations. Due to insufficient sample amounts, the absolute configurations of compounds 3-6 were not further determined.

A total of seven furan natural products were isolated from the ethyl acetate extract of the fermentation product of the mycelium of Cordyceps militaris through a combination of chromatographic techniques, including silica gel column chromatography and semi-preparative HPLC. Based on their physicochemical properties and spectroscopic data, the structures of isolated compounds were identified as ethyl 5-[(3R)-hydroxybutyl]-2-furanacetate (1), 5-[(3R)-hydroxybutyl]-2-furancarboxylic acid (2), methyl 5-[(3R)-hydroxybutanoyl]-2-furanacetate (3), 5-[(3R)-hydroxybutyl]-2-furancarboxaldehyde (4), methyl 5-(2-hydroxyethyl)-2-furanacetate (5), 5-[(3R)-hydroxybutyl]-2-furanacetic acid (6), and methyl 5-[(3R)-hydroxybutyl]-2-furanacetate (7). Among them, compounds 1-3 were new compounds, compound 4 and 5 represents a new natural product, and compound 6 and 7 were isolated from Cordyceps militaris for the first time. Compounds 1 and 3-7 exhibited anti-inflammatory activity in varying degrees and significantly inhibited nitric oxide production in lipopolysaccharide-induced mouse mononuclear macrophage RAW264.7 cell line. Compound 2 showed some cytotoxic activity against Spodoptera frugiperda ovarian Sf9 cells with an IC₅₀ value of 57.01 μmol·L^-1.

The purpose of this study was to evaluate the pharmacokinetic behavior and metabolite analysis of a novel anti-triple negative breast cancer candidate compound MT-1 in SD rats. Rats were randomly divided into intragastric gavage group and tail vein injection group. Blood samples were collected at different time points after single dose of MT-1 administration. An ultra-high performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) method was established to determine the concentration of MT-1 in plasma with coumarin as the internal standard, and the methodology was verified. The pharmacokinetic parameters were calculated by DAS 2.0 software, and the blood concentration-time curve was drawn by GraphPad Prism 10.1.2 software. At the same time, UPLC-Q-TOF/MS^E combined with UNIFI software was used to analyze the metabolites of plasma samples. The results of pharmacokinetic analysis showed that the oral bioavailability of MT-1 was 11.26%, and the absorption was fast. The quantitative range of methodological investigation was 2-800 ng·mL^-1, showing a good linear relationship. The matrix effect, extraction recovery, accuracy and stability all met the standards of biological analysis. Metabolite analysis speculated four potential metabolites, mainly involving methylation, cysteine and glucuronic acid binding. This study systematically revealed the pharmacokinetic characteristics and metabolic transformation of MT-1 in vivo, which provided an experimental basis for its further development and application in the treatment of triple-negative breast cancer. This experiment was approved by the Experimental Animal Ethics Committee of Guizhou Medical University. (approval No.: 2503423).

Psoralea corylifolia L., a widely used traditional Chinese medicine, has recently demonstrated therapeutic potential in the treatment of liver cancer. However, rigorous evaluations regarding its clinical efficacy and quality control remain insufficient. To address this issue, this study selected 10 batches of Psoralea corylifolia L. from different habitats as research objects. Firstly, high-performance liquid chromatography (HPLC) was employed to optimize the chromatographic conditions, and based on this, the chemical fingerprints of the 10 batches of medicinal materials were constructed to characterize their chemical composition profiles. Meanwhile, the IC₅₀ values of medicinal extracts from each batch against Hepa1-6 liver cancer cells were determined; using spectrum-effect correlation analysis, potential anti-liver cancer active components were preliminarily screened, and their activities were further validated by cell experiments. Finally, an effective-constituents index (ECI) was established for the 10 batches of Psoralea corylifolia L. and applied to its quality evaluation. The results showed that although the similarity of the chemical fingerprints of the 10 batches of Psoralea corylifolia L. exceeded 0.95, indicating a relatively consistent overall chemical composition, the content of common components varied significantly among different batches. In terms of anti-liver cancer activity, the IC₅₀ values of the 10 batches of medicinal materials against Hepa1-6 cells ranged from 34.54 μmol·L^-1 (minimum) to 85.04 μmol·L^-1 (maximum), showing obvious differences in activity, which further confirmed the necessity of establishing a more targeted quality evaluation system. Through spectrum-effect relationship analysis and in vitro cell activity verification, it was confirmed that isobavachin, neobavaisoflavone, bavachin, psoralidin, isobavachalcone, bavachinin and bakuchiol are the main active components responsible for the anti-liver cancer effect of Psoralea corylifolia L. Notably, psoralen and isopsoralen, which are specified as index components in the Pharmacopoeia, showed no inhibitory activity against Hepa1-6 liver cancer cells in this study. In addition, the constructed ECI could classify the 13 batches of Psoralea corylifolia L. into three quality grades, and this classification result was consistent with the results of linear discriminant analysis, indicating good reliability of the ECI. More importantly, the correlation coefficient between the ECI of Psoralea corylifolia L. and its anti-liver cancer activity reached as high as 0.957, which fully proved that the ECI can effectively reflect the anti-liver cancer efficacy of Psoralea corylifolia L. In conclusion, the ECI established in this study can be used for the quality evaluation of the anti-liver cancer effect of Psoralea corylifolia L. It not only provides a new method for improving the quality control standard of Psoralea corylifolia L. but also offers a valuable reference for the quality control and efficacy evaluation of other anti-tumor traditional Chinese medicines.

To investigate the in-situ spatial distribution and dynamic transformation of ginsenosides and lipids during the steaming process of Panax ginseng, desorption electrospray ionization-mass spectrometry imaging (DESI-MSI) was employed to analyze the main root sections steamed for 0, 2, 4, 6, 8, and 10 h in both the positive and negative ion modes. Ginsenosides were detected using 95% methanol containing 0.1 mmol·L^-1 NH₄Cl as the spray solvent, while lipids were detected using methanol containing 0.01 mmol·L^-1 TFA. The spray solvent flow rate was 2 μL·min^-1, with X and Y pixel sizes of 200 μm and a raster speed of 500-700 μm·s^-1. The results showed that, after the steaming, most macromolecular ginsenosides underwent degradation reactions such as demalonylation, deglycosylation, and deacetylation, leading to an increase in the content of rare ginsenosides. With prolonged steaming time, the signal intensity of most lipids decreased, and their distribution contours became blurred. Through multivariate statistical analysis, a total of 29 differential markers were screened and identified, including seven ginsenosides and 22 lipids, which were mainly distributed in the epidermis, cortex, and xylem, and their content changes were closely correlated with the steaming time. DESI-MSI technology can intuitively reveal the spatial distribution and dynamic transformation patterns of chemical components during the steaming process of P. ginseng, and the screened markers provide new scientific basis for studying the processing mechanisms and quality evaluation of P. ginseng.