Assessing gastric toxicity of xanthone derivatives of anti-inflammatory activity using simulation and experimental approaches

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• 作者：Michal Markiewicz^a ; Tadeusz Librowski^b ; Anna Lipkowska^b ; Pawel Serda^c ; Krzysztof Baczynski^a ; Marta Pasenkiewicz-Gierula^a ; ^{marta.pasenkiewicz-gierula@uj.edu.pl}
• 关键词：NSAID ; nonsteroidal anti-inflammatory drug ; POPC ; palmitoyl-oleoyl-phosphatidylcholine ; Chol ; cholesterol ; MD ; molecular dynamics ; H-bond ; hydrogen bond ; RDF ; radial distribution functions
• 刊名：Biophysical Chemistry
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：220
• 期：Complete
• 页码：20-33
• 全文大小：5422 K
• 卷排序：220

文摘

MD simulations of bilayers containing xanthones were carried out for 500 ns. The xanthones have properties typical for nonsteroidal anti-inflammatory drugs. Such drugs often affect hydrophobic barrier properties of the gastric mucosa. The model bilayer contained lipids typical for the gastric mucosa. The studied xanthones had little effect on the hydrophobicity of the model bilayer.