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Molecules 2014, 19(1), 149-158; doi:10.3390/molecules19010149
Article

Molecular Docking Characterization of a Four-Domain Segment of Human Fibronectin Encompassing the RGD Loop with Hydroxyapatite

1,2, 1, 2, 2, 2 and 2,*
Received: 24 October 2013; in revised form: 2 December 2013 / Accepted: 11 December 2013 / Published: 23 December 2013
(This article belongs to the Section Medicinal Chemistry)
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Abstract: Fibronectin adsorption on biomaterial surfaces plays a key role in the biocompatibility of biomedical implants. In the current study, the adsorption behavior of the 7–10th type III modules of fibronectin (FN-III7–10) in the presence of hydroxyapatite (HAP) was systematically investigated by using molecular docking approach. It was revealed that the FN-III10 is the most important module among FN-III7–10 in promoting fibronectin binding to HAP by optimizing the interaction energy; the arginine residues were observed to directly interact with the hydroxyl group of HAP through electrostatic forces and hydrogen bonding. Moreover, it was found that the HAP-binding sites on FN-III10 are mainly located at the RGD loop region, which does not affect the interaction between the fibronectin protein and its cognate receptors on the cell surface.
Keywords: fibronectin; hydroxyapatite; molecular docking; RGD loop fibronectin; hydroxyapatite; molecular docking; RGD loop
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Guo, T.; Kang, W.; Xiao, D.; Duan, R.; Zhi, W.; Weng, J. Molecular Docking Characterization of a Four-Domain Segment of Human Fibronectin Encompassing the RGD Loop with Hydroxyapatite. Molecules 2014, 19, 149-158.

AMA Style

Guo T, Kang W, Xiao D, Duan R, Zhi W, Weng J. Molecular Docking Characterization of a Four-Domain Segment of Human Fibronectin Encompassing the RGD Loop with Hydroxyapatite. Molecules. 2014; 19(1):149-158.

Chicago/Turabian Style

Guo, Tailin; Kang, Wenyuan; Xiao, Dongqin; Duan, Rongquan; Zhi, Wei; Weng, Jie. 2014. "Molecular Docking Characterization of a Four-Domain Segment of Human Fibronectin Encompassing the RGD Loop with Hydroxyapatite." Molecules 19, no. 1: 149-158.


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