Interaction principle between coagulation factor x and fullerene derivatives with different hydrophilic-hydrophobic properties for anticoagulation | |
Liu, Jinke1,2; Liu, Ru2; Li, Lin5; Wang, Xiaofeng2; Gao, Xueyun3; Xing, Gengmei2; Jiang, Huaidong1,4; Zhao, Lina2 | |
刊名 | Journal of nanoscience and nanotechnology |
2019-08-01 | |
卷号 | 19期号:8页码:4603-4610 |
关键词 | Fullerenol Carboxyfullerene Coagulation factor x Interactions Hydrophilic Hydrophobic |
ISSN号 | 1533-4880 |
DOI | 10.1166/jnn.2019.16365 |
通讯作者 | Jiang, huaidong() ; Zhao, lina() |
英文摘要 | Recent experiments have found that fullerenols can inhibit coagulation factor x (fxa) activity and have the effects on anticoagulation. but the interactions between fullerene derivatives and fxa are still lacking which are crucial for the new inhibitors designs and applications. in this study, we investigated the interaction principle between fxa and fullerenol molecules (c-60(oh)(24)/carboxyfullerene molecules (c-60(c(cooh)(2))(2)) with different hydrophilic-hydrophobic properties via autodock vina. we performed molecular docking to obtain the binding mode conformations of c-60(oh)(24) /c-60 (c(cooh)(2))(2) to fxa and investigated multibody adsorption behaviors of c-60(oh)(24) /c-60 (c(cooh)(2))(2) to fxa. then we analyzed the interactions between fxa and c-60(oh)(24)/c-60 (c(cooh)(2))(2) to obtain the absorption driving mechanism. we found c-60(c(cooh)(2))(2) was more stable to bind to the active site of fxa compared with c-60(oh)(24)with lower binding energy during the competitive absorptions. the adsorption behaviors of fullerene derivatives c-60(oh)(24) and c-60 (c(cooh)(2))(2) were different as well during their multibody absorptions. the absorption of c-60(oh)(24) was driven by hydrophilic interactions while that of c-60(c(cooh)(2))(2) was driven by hydrophobic interactions. these results can be used to guide the design and optimization of the fullerene derivative anticoagulant through inhibiting the activity of fxa. |
资助项目 | National Natural Science Foundation of China[31571026] ; National Natural Science Foundation of China[21727817] ; National Natural Science Foundation of China[51571185] ; National Natural Science Foundation of China[21506011] ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase)[U1501501] |
WOS关键词 | HEPARIN-INDUCED THROMBOCYTOPENIA ; CARBON-BASED NANOMATERIALS ; GOLD NANOPARTICLES ; BLOOD-COAGULATION ; GRAPHENE ; THROMBOSIS ; CYTOTOXICITY ; ANTIPLATELET ; PREVENTION ; UPDATE |
WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
WOS类目 | Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter |
语种 | 英语 |
出版者 | AMER SCIENTIFIC PUBLISHERS |
WOS记录号 | WOS:000462338300030 |
资助机构 | National Natural Science Foundation of China ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) |
内容类型 | 期刊论文 |
URI标识 | http://www.corc.org.cn/handle/1471x/2160832 |
专题 | 高能物理研究所 |
通讯作者 | Jiang, Huaidong; Zhao, Lina |
作者单位 | 1.Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China 2.Chinese Acad Sci, Inst High Energy Phys, CAS Key Lab Biomed Effects Nanomat & Nanosafty, Beijing 100049, Peoples R China 3.Beijing Univ Technol, Dept Chem & Chem Engn, Beijing 100124, Peoples R China 4.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China 5.Beijing Inst Technol, Sch Comp, Beijing 100081, Peoples R China |
推荐引用方式 GB/T 7714 | Liu, Jinke,Liu, Ru,Li, Lin,et al. Interaction principle between coagulation factor x and fullerene derivatives with different hydrophilic-hydrophobic properties for anticoagulation[J]. Journal of nanoscience and nanotechnology,2019,19(8):4603-4610. |
APA | Liu, Jinke.,Liu, Ru.,Li, Lin.,Wang, Xiaofeng.,Gao, Xueyun.,...&Zhao, Lina.(2019).Interaction principle between coagulation factor x and fullerene derivatives with different hydrophilic-hydrophobic properties for anticoagulation.Journal of nanoscience and nanotechnology,19(8),4603-4610. |
MLA | Liu, Jinke,et al."Interaction principle between coagulation factor x and fullerene derivatives with different hydrophilic-hydrophobic properties for anticoagulation".Journal of nanoscience and nanotechnology 19.8(2019):4603-4610. |
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