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Study on anti-inflammatory mechanism of rhein based on reverse docking method

Xu You-dong;Zhang Yan;Meng Xian-li;Zeng Yong;Wang Ping;Chengdu University of Traditional Chinese Medicine;  
Objective:To investigate the mechanism of anti-inflammation of rhein through the approach of reverse docking,which was utilized to dock rhein with proteins in the signal pathways of NF-κB、P38and JAK2/STAT3.Methods:Thirty proteins of NF-κB、P38and JAK2/STAT3 pathway were obtained from PDB website,the structure of rhein was obtained from PubChem website.All the proteins were processed with standardization disposal of AutoDockTools.Then AutoGrid was utilized to calculate the grids of active sites.The docking result has been ranked according to docking energy,for the purpose of selecting out the proteins with high affinity for rhein.Results:Three target proteins including P38,PI3Kγand JAK2 were found to interact with rhein with high affinity.Conclusion:Anti-inflammation of rhein relates to its function of competitive inhibition for the 3target proteins,and the behavior of rhein results in the obstruction to signal pathways.Finally the purpose of treatment for inflammation has been achieved by this method.
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