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International Journal of Computational Bioinformatics and In Silico Modeling
2014: Volume-3 Issue-6
ISSN: 2320-0634

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ABSTRACT   REFERENCES  
International Journal of Computational Bioinformatics and In Silico Modeling 3(6) 2014: 525-530

Structural insight into the homology modeled human N-acetyl-alpha-neuraminidase 3 (NEU3)



Hideaki Yamaguchi*

Department of Pharmacy, Faculty of Pharmacy, Meijo University, 150 Yagotoyama, Tenpaku, Nagoya 468-8503, Japan

* Corresponding Author

ABSTRACT

This is a sequel to the previous study in homology modeling and structural analysis of human N-acetyl-alpha-neuraminidase 3 (NEU3). Further analysis was performed with a software package the Molecular Operating Environment. A human NEU2 (PDB code: 1VCU) was selected as a template for the 3D structure modeling of NEU3. The superimposition and root mean square deviation analysis indicated that the modeled NEU3 showed significant 2D and 3D similarities to NEU2. The molecular electrostatic potential (MEP) map of the NEU3 model exhibited that the model was different from the NEU2 model electrostatically at the LBS. Further, docking simulations revealed the similarity of the ligand-receptor bound location between the NEU2 and 3 models. The different binding orientations between the N-acetyl-2,3-dehydro-2-deoxyneuraminic acid (DANA)-NEU2 and DANA-NEU3 complexes reflected the different MEP maps at the LBSs between the NEU2 and 3 models. The docking simulation revealed that DANA possibly inhibits functions of NEU3 interfering with Arg25 and Asn88. These results indicate that the NEU3 model was successfully modeled and analyzed. Our data verify that the model can be utilized for application to target NEU3 for the development of anticancer drugs.

 


Copyright © 2014 | AIZEON publishers | All rights reserved

 

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Citation: Hideaki Yamaguchi. (2014). Structural insight into the homology modeled human N-acetyl-alpha-neuraminidase 3 (NEU3). Int J Comput Bioinfo In Silico Model 3(6): 525-530

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