MS/MS-based molecular networking discovery of sesquiterpenes from Carpesium abrotanoides L. with their cytotoxic and acetylcholinesterase inhibitory activity.
Fitoterapia
; 175: 105947, 2024 Jun.
Article
in En
| MEDLINE
| ID: mdl-38570097
ABSTRACT
Employing an MS/MS-based molecular networking-guided strategy, three new eudesmane-type sesquiterpenes (1-3) and one undescribed pseudoguaianolide sesquiterpene (8), along with four known eudesmane-type sesquiterpene lactones (4-7) were extracted and purified from the herbs of Carpesium abrotanoides L. Structural elucidation encompassed comprehensive spectroscopic analysis, NMR calculations, DP4+ analysis, and ECD calculations. The cytotoxicity activity of all isolates was evaluated against two human hepatoma carcinoma cells (HepG2 and Hep3B) in vitro. It was demonstrated that compounds 2 and 4 showed moderate cytotoxic against HepG2 and Hep3B cells. Furthermore, all compounds were evaluated for their acetylcholinesterase (AChE) inhibitory activity. Particularly noteworthy is that, in comparison to the positive control, compound 1 demonstrated significant AChE inhibition with an inhibition rate of 77.86%. In addition, the inhibitory mechanism of compound 1 were investigated by in silico docking analyze and molecular dynamic simulation.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Sesquiterpenes
/
Cholinesterase Inhibitors
/
Asteraceae
/
Molecular Docking Simulation
/
Antineoplastic Agents, Phytogenic
Limits:
Humans
Country/Region as subject:
Asia
Language:
En
Journal:
Fitoterapia
Year:
2024
Document type:
Article