Interaction Principle Between Coagulation Factor X and Fullerene Derivatives with Different Hydrophilic-Hydrophobic Properties for Anticoagulation

doi:10.1166/jnn.2019.16365

	Interaction Principle Between Coagulation Factor X and Fullerene Derivatives with Different Hydrophilic-Hydrophobic Properties for Anticoagulation
	Liu, Jinke 1,2; Liu, Ru 2; Li, Lin 5; Wang, Xiaofeng 2; Gao, Xueyun 3; Xing, Gengmei 2; Jiang, Huaidong1,4 ; Zhao, Lina 2
	2019-08
发表期刊	JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY (IF:1.134[JCR-2019],0.999[5-Year])
ISSN	1533-4880
卷号	19 期号:8 页码:4603-4610
发表状态	已发表
DOI	10.1166/jnn.2019.16365
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.
关键词	Fullerenol Carboxyfullerene Coagulation Factor X Interactions Hydrophilic Hydrophobic
收录类别	SCI ; SCIE
语种	英语
资助项目	Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase)[U1501501]
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
WOS记录号	WOS:000462338300030
出版者	AMER SCIENTIFIC PUBLISHERS
WOS关键词	HEPARIN-INDUCED THROMBOCYTOPENIA ; CARBON-BASED NANOMATERIALS ; GOLD NANOPARTICLES ; BLOOD-COAGULATION ; GRAPHENE ; THROMBOSIS ; CYTOTOXICITY ; ANTIPLATELET ; PREVENTION ; UPDATE
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/34182
专题	大科学中心_PI研究组_江怀东组物质科学与技术学院
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
通讯作者单位	物质科学与技术学院
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.