التفاصيل البيبلوغرافية
| العنوان: |
Inhibition mechanism of hydroxyproline-like small inhibitors to disorder HIF-VHL interaction by molecular dynamic simulations and binding free energy calculations†. |
| المؤلفون: |
Shi, Mingsong, Zhou, Xin, Cai, Yao, Li, Penghui, Qin, Dengxue, Yan, Xinrong, Du, Meng, Li, Shuo, Xu, Dingguo |
| المصدر: |
Chinese Journal of Chemical Physics (1674-0068); Dec2021, Vol. 34 Issue 6, p814-824, 11p |
| مصطلحات موضوعية: |
HYDROXYPROLINE, MOLECULAR dynamics, FREE energy (Thermodynamics), PROTEIN-protein interactions, VON Hippel-Lindau disease |
| مستخلص: |
Protein-protein interactions are vital for a wide range of biological processes. The interactions between the hypoxia-inducible factor and von Hippel Lindau (VHL) are attractive drug targets for ischemic heart disease. In order to disrupt this interaction, the strategy to target VHL binding site using a hydroxyproline-like (pro-like) small molecule has been reported. In this study, we focused on the inhibition mechanism between the pro-like inhibitors and the VHL protein, which were investigated via molecular dynamics simulations and binding free energy calculations. It was found that pro-like inhibitors showed a strong binding affinity toward VHL. Binding free energy calculations and free energy decompositions suggested that the modification of various regions of pro-like inhibitors may provide useful information for future drug design. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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