Antitumor mechanism of Qinghaosu derivatives--molecular docking studies of Qinghaosu derivatives with transferrin.
- Author:
Nai-Fang LIU
1
;
Ling-Bo QU
;
Bing-Ren XIANG
;
Ran YANG
Author Information
1. Department of Chemistry, Zhengzhou University, Zhengzhou 450052, China.
- Publication Type:Journal Article
- MeSH:
Antineoplastic Agents, Phytogenic;
chemical synthesis;
chemistry;
pharmacology;
Artemisinins;
chemical synthesis;
chemistry;
pharmacology;
Catalytic Domain;
Drug Discovery;
Models, Chemical;
Molecular Structure;
Protein Binding;
Transferrin;
chemistry
- From:
Acta Pharmaceutica Sinica
2009;44(2):140-144
- CountryChina
- 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.
