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The extract of the whole plant of Carpesium abrotanoides L. yielded four new sesquiterpenes including a novel skeleton (claroguaiane A, 1), two guaianolides (claroguaianes B–C, 2–3), and one eudesmanolide (claroeudesmane A, 4), together with three known sesquiterpenoids (5–7). The structures of the new compounds were elucidated by spectroscopic analysis especially 1D and 2D NMR spectroscopy and HRESIMS data. Additionally, all the isolated compounds were preliminarily evaluated for the inhibitive activity of COVID-19 Mpro. As a result, compound 5 showed moderate activity with an IC50 value of 36.81 μM and compound 6 exhibited a potent inhibitory effect with an IC50 value of 16.58 µM, while other compounds were devoid of noticeable activity (IC50 > 50 μM). [ABSTRACT FROM AUTHOR]

Two new phenolic glycosides (1 and 2), one known analogue (3), along with a new diterpene glucoside (4) were obtained from ethanolic extract of the stems of Eurya chinensis R. Br. The structures of these isolated compounds were identified by extensive analysis of HRESIMS and NMR spectroscopic data. The cytotoxicities of these compounds were evaluated on MCF-7, A549, HepG2, CaCo2 and 5-8 F cell lines by MTT method, but no obvious activities were observed. [ABSTRACT FROM AUTHOR]

Two new withaphysalin-type withanolides (18-O-ethylwithaphysalin R and 5-O-ethylphysaminimin C, 1 and 2), along with twelve known withanolides (3–14), were purified and identified from Physalis peruviana L. The chemical structures of these new isolates were elucidated through analyzing spectroscopic and HRESIMS data. All the obtained metabolites were appraised for their potential antiproliferative activity against the human breast cancer cell line MCF-7. Compound 7 was discovered to exhibit potent activity with an IC50 value of 3.51 µM and compounds 2, 6 and 14 showed weak cytotoxic effect. [ABSTRACT FROM AUTHOR]

Lizhong decoction (LZD), a classical herbal prescription recorded by Zhang Zhongjing in Treatise on Febrile and Miscellaneous Diseases , has been extensively used to treat ulcerative colitis (UC) in clinical practice for thousands of years. However, its material basis and underlying mechanism are not yet clear. This study aims to explore the material basis and potential mechanism of LZD against UC based on the spectrum-effect relationship and network pharmacology. First, LZD was extracted by a systematic solvent extraction method into four parts. Ultra-high performance liquid chromatography tandem quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS/MS) technique was used to identify the compounds from different polar parts, and dextran sulfate sodium (DSS)-induced colitis model was used to evaluate the efficacy of each fraction. Then, the spectrum-effect analyses of compounds and efficacy indicators were established via grey relational analysis (GRA), bivariate correlation analysis (BCA) and partial least squares regression (PLSR). Finally, the potential mechanism of LZD for UC therapy was explored by network pharmacology, and the results were further verified by molecular docking and reverse transcription quantitative polymerase chain reaction (RT-qPCR). 66 chemical components of LZD were identified by UPLC-Q-TOF-MS/MS technology. The pharmacodynamic results showed that extraction parts of LZD had different therapeutic effects on UC, among which ethyl acetate and n-butanol extracts had significant anti-colitis effects, which might be the main effective fractions of LZD. Furthermore, the spectrum-effect analyses indicated that 21 active ingredients such as liquiritin apioside, neolicuroside, formononetin, ginsenoside Rg1, 6-gingesulfonic acid, licoricesaponin A3, liquiritin, glycyrrhizic acid were the main material basis for LZD improving UC. Based on the above results, network pharmacology suggested that the amelioration of LZD on UC might be closely related to the PI3K-Akt signaling pathway. Additionally, molecular docking technology and RT-qPCR further verified that LZD could markedly inhibit the PI3K-Akt signaling pathway. Overall, our study first identified the chemical compositions of LZD by using UPLC-Q-TOF-MS/MS. Furthermore, the material basis and potential mechanism of LZD in improving UC were comprehensively elucidated via spectrum-effect relationships, network pharmacology, molecular docking and experimental verification. The proposed strategy provided a systematic approach for exploring how herbal medicines worked. More importantly, it laid the solid foundation for further clinical application and rational development of LZD. [Display omitted] • The material basis of LZD treating UC was first investigated by UPLC-Q-TOF-MS/MS and spectrum-effect relationships. • Ethyl acetate and n-butanol extracts were the most active parts of LZD and 21 active ingredients might be the main material basis for LZD against UC. • Network pharmacology, molecular docking and RT-qPCR indicated that LZD could alleviate UC via inhibiting the PI3K-Akt signaling pathway. [ABSTRACT FROM AUTHOR]

The extract of the whole plant of Carpesium abrotanoides L. yielded four new sesquiterpenes including a novel skeleton (claroguaiane A, 1 ), two guaianolides (claroguaianes B-C, 2-3 ), and one eudesmanolide (claroeudesmane A, 4 ), together with three known sesquiterpenoids ( 5-7 ). The structures of the new compounds were elucidated by spectroscopic analysis especially 1D and 2D NMR spectroscopy and HRESIMS data. Additionally, all the isolated compounds were preliminarily evaluated for the inhibitive activity of COVID-19 M pro . As a result, compound 5 showed moderate activity with an IC 50 value of 36.81 μM and compound 6 exhibited a potent inhibitory effect with an IC 50 value of 16.58 µM, while other compounds were devoid of noticeable activity (IC 50  > 50 μM).