[Antitumor mechanism of Qinghaosu derivatives--molecular docking studies of Qinghaosu derivatives with transferrin].
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.
Liu
Nai-Fang
NF
Department of Chemistry, Zhengzhou University, Zhengzhou 450052, China.
Qu
Ling-Bo
LB
Xiang
Bing-Ren
BR
Yang
Ran
R
D000972:Antineoplastic Agents, Phytogenic / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D037621:Artemisinins / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D020134:Catalytic Domain; D055808:Drug Discovery; D008956:Models, Chemical; D015394:Molecular Structure; D011485:Protein Binding; D014168:Transferrin / Q000737:chemistry*
D000972:Antineoplastic Agents, Phytogenic; D037621:Artemisinins; D014168:Transferrin; C031327:artemisinin