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International Journal of Computational Bioinformatics and In Silico Modeling
2014: Volume-3 Issue-1
ISSN: 2320-0634

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ABSTRACT   REFERENCES  
International Journal of Computational Bioinformatics and In Silico Modeling 3(1) 2014: 310-314

Structural insight into the ligand-receptor interaction between 6-(methylsulfinyl)hexyl isothiocyanate and multidrug resistance-associated protein 1 nucleotide-binding domain 1


Hideaki Yamaguchi1*, Katsuyoshi Kamiie2, Yumi Kidachi2, Toshiro Noshita3, Hironori Umetsu4, Yoko Fuke5, Kazuo Ryoyama2

1 Department of Pharmacy, Faculty of Pharmacy, Meijo University, 150 Yagotoyama, Tenpaku, Nagoya 468-8503, Japan
2 Department of Pharmacy, Faculty of Pharmaceutical Sciences, Aomori University, 2-3-1 Kobata, Aomori 030-0943, Japan
3 Department of Life Sciences, Faculty of Life and Environmental Sciences, Prefectural University of Hiroshima, 562 Nanatsuka, Shobara 727-0023, Japan
4 Laboratory of Food Chemistry, Department of Life Sciences, Junior College, Gifu Shotoku Gakuen University, 1-38 Nakauzura, Gifu 055-8288, Japan
5 Department of Health Promotion Sciences, Graduate School of Human Health Sciences, Tokyo Metropolitan University, 1-1 Minamiosawa, Hachioji 192-0397, Japan

* Corresponding Author

ABSTRACT

Structural analysis of the multidrug resistance-associated protein 1 (MRP1) nucleotide-binding domain 1 (NBD1) model and a docking simulation between 6-(methylsulfinyl)hexyl isothiocyanate (6MITC) and the NBD1 model were performed with a software package the Molecular Operating Environment (MOE). An NBD1 (PDB code: 2CBZ) of human MRP1 was selected for the 3D structure modeling of the NBD1 model. The Site Finder module of the MOE identified 11 possible ligand-binding sites in the modeled NBD1. The docking simulation revealed that 6MITC possibly inhibits functions of NBD1 interferring with Val680, Lys684, Ser685, Gln713, Gln714, Asp792, Asp793, Thr826 and His827. To the best of our knowledge, this is the first report of an NBD1 model with 6MITC, and our data verify that the 6MITC-NBD1 model can be utilized for application to target MRP1 for the development of anticancer drugs.


Copyright © 2014 | AIZEON publishers | All rights reserved

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Citation: Hideaki Yamaguchi et al. (2014). Structural insight into the ligand-receptor interaction between 6-(methylsulfinyl)hexyl isothiocyanate and multidrug resistance-associated protein 1 nucleotide-binding domain 1. Int J Comput Bioinfo In Silico Model 3(1): 310-314

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