Antitumor mechanism of Qinghaosu derivatives--molecular docking studies of Qinghaosu derivatives with transferrin
Liu, N.-F.; Qu, L.-B.; Xiang, B.-R.; Yang, R.
Yao Xue Xue Bao 44(2): 140-144
2009
ISSN/ISBN: 0513-4870 PMID: 19408682 Document Number: 633776
To investigate the antitumor mechanism of artemisninin, a flexible docking analysis was used to score all kinds of functions of 11 Qinghaosu derivatives and transferrin with different resolutions. The distances of Asp-63, Tyr-188, His-249, Arg-124 and Lys-296 with Qinghaosu were less than 0.5 nm, separately. Meanwhile, the higher is the activity of Qinghaosu derivatives the higher is the score. Our model explains that Fe2+ is more feasible to react with Qinghaosu, and not involved in other metabolism in presence of transferrin. Docking results unveil that Iron(II)-transferrin increased the cytotoxicity of Qinghaosu derivatives and provide a rational basis for further design and synthesis of novel Qinghaosu derivatives.