title: [Antitumor mechanism of Qinghaosu derivatives--molecular docking studies of Qinghaosu derivatives with transferrin].
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.
authors.affiliation: Department of Chemistry, Zhengzhou University, Zhengzhou 450052, China.
authors.forename: Nai-Fang
authors.initials: NF
authors.lastname: Liu
authors.forename: Ling-Bo
authors.initials: LB
authors.lastname: Qu
authors.forename: Bing-Ren
authors.initials: BR
authors.lastname: Xiang
authors.forename: Ran
authors.initials: R
authors.lastname: Yang
mesh_terms: 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*
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D037621:Artemisinins; D014168:Transferrin; C031327:artemisinin