Svetlana Jeremić, Edina Avdović, Zana Dolićanin, Radiša Vojinović, Marko Antonijević, Zoran Marković
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In silico study of novel coumarin derivatives as potential agents in the pancreatic cancer treatment.
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.
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The primary aims of Computer Methods in Biomechanics and Biomedical Engineering are to provide a means of communicating the advances being made in the areas of biomechanics and biomedical engineering and to stimulate interest in the continually emerging computer based technologies which are being applied in these multidisciplinary subjects. Computer Methods in Biomechanics and Biomedical Engineering will also provide a focus for the importance of integrating the disciplines of engineering with medical technology and clinical expertise. Such integration will have a major impact on health care in the future.
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