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International Journal of Computational Bioinformatics and In Silico Modeling
2013: Volume-2 Issue-4
ISSN: 2320-0634

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ABSTRACT   REFERENCES  
International Journal of Computational Bioinformatics and In Silico Modeling 2(4) 2013: 206-212

Prediction of the possible inhibitory effect of 6-(methylsulfinyl)hexyl isothiocyanate (6MITC) and its analogs on P-glycoprotein (P-gp) by in silico analysis of their interaction energies


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

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

* Corresponding Author

ABSTRACT

In the present study, we performed in silico analyses of the ligand-residue interaction energies between P-glycoprotein (P-gp) and 6-(methylsulfinyl)hexyl isothiocyanate (6MITC) and its analogs to predict possible inhibitory effect of the ITCs on P-gp. In total, 12 residues were identified as the preferred interaction residues in P-gp. Possible involvement of the moieties at C6 of the ITCs in forming hydrogen bonds in the ITC/P-gp complexes was revealed. Five of the eight tested ITCs had hydrogen bonds with either Asn-721 or Gln-725, indicating that these residues may play important roles in the ITC/P-gp interactions. Further, on the basis of the highest values for the ITC/P-gp interaction energies, the possible accumulation of the ITCs in cells was predicted in the order of 6MITC > 2b > 2e > 2c ≈ 2d ≈ 2h ≈ 2f ≈ 2g. To the best of our knowledge, this is the first report to predict possible inhibitory effect of ITCs on P-gp with in silico structural analyses of the ligand-receptor interaction between ITCs and P-gp.


Copyright © 2013 | AIZEON publishers | All rights reserved

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Citation: Hideaki Yamaguchi et al. (2013). Prediction of the possible inhibitory effect of 6-(methylsulfinyl)hexyl isothiocyanate (6MITC) and its analogs on P-glycoprotein (P-gp) by in silico analysis of their interaction energies. Int J Comput Bioinfo In Silico Model 2(4): 206-212

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