Naslov (eng)

In silico study of novel coumarin derivatives as potential agents in the pancreatic cancer treatment

Autor

Vojinović, Radiša
Jeremić, Svetlana
Dolićanin, Zana
Antonijević, Marko
Marković, Zoran
Avdović, Edina

Opis (eng)

Abstract: Pancreatic ductal adenocarcinoma (PDAC) is one of the deadliest diseases. Here are investigated two synthesized and two hypothetical coumarin derivatives, and their capacity to be used in the PDAC targeted treatment. The inhibitory activity of these four molecules against PARP, ATM, and CHK1 proteins responsible for DNA molecule repair was examined by docking and molecular dynamic analysis. ADMET analysis was applied to determine the pharmacokinetic properties of the tested compounds. The applied theoretical approach showed that the biomedical activity of the investigated coumarins is comparable to the inhibitory activity and pharmacokinetic properties of Olaparib, already used in the PDAC treatment.

Jezik

engleski

Datum

2024

Licenca

© All rights reserved

Predmet

Keywords:Molecular docking; molecular dynamic; ADMET analysis; coumarins; pancreatic ductal adenocarcinoma

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