Acta Pharmaceutica Sinica 2009;44(2):140-144

Antitumor mechanism of Qinghaosu derivatives--molecular docking studies of Qinghaosu derivatives with transferrin.

Nai-Fang LIU 1 ; Ling-Bo QU ; Bing-Ren XIANG ; Ran YANG

Affiliations

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Country

China

Language

Chinese

Abstract

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.