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International Journal of Current Microbiology and Applied Sciences (IJCMAS)
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National Academy of Agricultural Sciences (NAAS)
NAAS Score: *5.38 (2020)
[Effective from January 1, 2020]
For more details click here

ICV 2018: 95.39
Index Copernicus ICI Journals Master List 2018 - IJCMAS--ICV 2018: 95.39
For more details click here

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PRINT ISSN : 2319-7692
Online ISSN : 2319-7706
Issues : 12 per year
Publisher : Excellent Publishers
Email : editorijcmas@gmail.com / submit@ijcmas.com
Editor-in-chief: Dr.M.Prakash
Index Copernicus ICV 2018: 95.39
NAAS RATING 2020: 5.38

Int.J.Curr.Microbiol.App.Sci.2016.5(3): 651-658
DOI: http://dx.doi.org/10.20546/ijcmas.2016.503.076


Molecular Docking Study on the interaction of k-casein with Glucomannan
Abdul Manab1,2*, Hari Purnomo2, Simon Bambang Widjanarko3 and Lilik Eka Radiati2
1Post Graduate Program, Faculty of Animal Husbandry, Brawijaya University, Malang, East Java, Indonesia
2Department of Animal Food Technology, Faculty of Animal Husbandry, Brawijaya,
University, Malang, East Java, Indonesia
3Department of Agricultural Product Technology, Faculty of Agricultural,Technology,  Brawijaya  University, Malang, East Java, Indonesia
*Corresponding author
Abstract:

The purpose of this research were to investigate interaction between glucomannan and lactic acid in water solution, and interaction between k-casein with glucomannan-lactic acid complex in water solution. The interaction between glucomannan and lactic acid in water solution at 90°C and 25°C, and interaction  k-casein with glucomannan-lactic acid complex at 90°C and 25°C was investigated using molecular docking calculations. Molecular docking to clearer visual about interaction and molecular changes of glucomannan and lactic acid in water solution at 90°C and 25°C, investigated interaction and molecular changes of glucomannan-lactic acid complex in water solution at 90°C and 25°C. Docking process using autodock vina program at PyRx 0.8. The result of docking continued to predict interaction between glucomannan-lactic acid complex with k-casein using Patchdock dan fiberdock. The result of docking analyzed with simulation at  900C for 1000 ps using force field AMBER 03 at YASARA 13.4.21 program. Visualisation of the complex using Chimera 1.8. The results of molecular docking suggested that heating of glucomannan at 90°C caused hydrogen bonding among glucomannan molecules was broken, conformation changes of glucomannan and lactic acid, higher binding energy of lactic acid to glucomannan. Heating at 90°C formed complex of glucomannan-lactic acid and k-casein with higher binding energy compared without heating.  Conformation changes of glucomannan and lactic acid and the behavior of glucomannan solution was strongly dependent on lactic acid. The complex of glucomannan-lactic acid is more favorable to bind -k-casein, dominated by hydrogen bond and hydrophobic interaction with hydrophobic core of k-casein. Lactic acid have important role for increasing binding energy, lactic acid is important to mediate interaction between glucomannan and k-casein. It concluded that lactic acid have important role on the behavior of glucomannan in water solution during heating at 90°C and have important role for increasing binding energy to mediate interaction between glucomannan and k-casein.         


Keywords: Molecular Docking, Interaction, k-casein,  Glucomannan, lactic acid, binding energy.
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How to cite this article:

Abdul Manab, Hari Purnomo, Simon Bambang Widjanarko and Lilik Eka Radiati. 2016. Molecular Docking Study on the interaction of k-casein with Glucomannan.Int.J.Curr.Microbiol.App.Sci. 5(3): 651-658. doi: http://dx.doi.org/10.20546/ijcmas.2016.503.076