Computational analyses, including molecular docking, network pharmacology, and molecular dynamics simulations, collectively suggest a potential mechanism of action underlying the observed cytotoxic activity of cinerascensosides A and B.
Abstract
Two new cytotoxic sulfated compounds, cinerascensosides A and B (1 and 2), alongside three described triterpene glycosides, holothurins A (3), B (4), and B3 (5), were separated from the sea cucumber Holothuria cinerascens. Their structures and absolute configurations were established through extensive spectroscopic analysis, DP4+ probability calculation, and ECD calculations. Furthermore, probable biosynthetic pathways of 1−5 were suggested. Among them, compound 4 exhibited the most potent cytotoxicity against the HepG2 cell line (IC50 = 2.60 µM), followed by compound 3 (IC50 = 2.80 µM). Compound 2 displayed cytotoxicity on the KB and SK‐LU‐1 cell lines (IC50 = 9.28 and 9.49 µM, respectively), whereas compound 3 exhibited potent activity (IC50 = 2.48 and 2.98 µM). Computational analyses, including molecular docking, network pharmacology, and molecular dynamics (MDs) simulations, collectively suggest a potential mechanism of action underlying the observed cytotoxic activity.
ABSTRACT Three previously undescribed 21α‐hydroxyoleanolic acid glycosides, designated Argymekosides A–C (1–3), together with eight known compounds (4–11), were isolated from the aerial parts of Argyreia mekongensis Gagnep. & Courchet. Their structures were elucidated by comprehensive spectroscopic analyses, including...
Hanh Thi Hong Tran, P. Nguyen, H. Nguyen et al.· Chemistry and Biodiversity· 0 citations
To the authors' knowledge, hopearatol A (1) represents the first tetrameric stilbenoid featuring a cyclobutane-containing core embedded within a complex polycyclic framework.
C. N. Nguyen, Phuong T. H. Vo, P. T. Tran et al.· Fitoterapia· 0 citations
ABSTRACT Extraction of the roots of Tripterygium wilfordii afforded ten undescribed dihydro‐β‐agarofuran derivatives [tripterdines M‐V (1–10)], including five sesquiterpene polyesters and five sesquiterpene pyridine alkaloids, along with three known analogues (11–13). Through HRESIMS, spectroscopic analysis (UV, IR, EC...
Ya-Lin Hu, Yi-Ping Xie, Jing-Yi Huang et al.· Chemistry and Biodiversity· 0 citations
Phytochemical investigation of the 70% ethanol extract of Dysosma tonkinense rhizomes (Berberidaceae) led to the isolation of five new biflavonoids, dysoverines G-K (2-6), together with one known compound (dysoverine A, 1). The structures of the isolated compounds were elucidated by comprehensive spectroscopic analyses...
Luong Cong Nguyen, Thu Thị Nguyễn, Do Thi Ha et al.· Fitoterapia· 0 citations
Compounds 1–4 showed antifungal and anti-inflammatory activities, and 1 exhibited the strongest inhibition against Candida albicans together with selective cytotoxicity toward A549 cells, expanding the chemical and biological diversity of pimarane diterpenoids from P. scoparia.
Dong-Sheng Ma, Xing-Yue Lu, Li-Li Meng et al.· Records of Natural Products· 0 citations
A new isoflavone, brachypterum-isoflavone A (1), eight known isoflavonoids (2-9), and six known coumarins (10-15) were isolated from the stems of Brachypterum eriocarpum (F.C.How) Adema and Sirich. Compounds 7, 11, 12 and 15 were first reported from this plant. Structures were determined by HR-ESI-MS, NMR, and ECD spec...
Hong-Cun Liu, Xiao-Qing Tan, Jia-Hui Sun et al.· Natural Product Research· 0 citations
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