Profiling of The Lemongrass Oil Aroma and Their Structure-Odor Relationship: In Silico Study
DOI:
https://doi.org/10.21776/ub.jpacr.2017.006.02.329Keywords:
Structure odor relationship (SOR), insilico, lemongrass oil, fractional distillation, multiple discriminant analysisAbstract
Structure-odor relationship (SOR) has previously studied by semantic numerically in different Fragrance. We hypothesise that in silico method such as molecular dynamics, together with docking of the interaction between human olfactory receptor (OR1G1) and ligands, can offer extremely valuable tools of modelling SOR. Hence, the present study was carried out to express the SOR of citronellal oil fraction compare with reference smelling of floral, musk, green, wood, and fruit by employing docking and multiple discriminant analysis (MDA). Our study reveals that the number dissociation constant (Kd), bond distance, HOMO-LUMO (AE), dipole moment, kind of amino acids, Log P, surface area and hydropathy as the variable SOR from in silico anaysis. Our result has shown ligands and OR1G1 interacted with Van Der Waals and electrostatic model. MDA analysis shown molecule reference floral and fraction of lemongrass oil have similar correlation based on variable SOR with linier regression of all variable SOR to Kd value for every reference odor is R2 = 1.Â
Â
Downloads
References
[1]     K. Sucker, R. Both, M. Bischo, R. Guski, U. Krämer, and G. Winneke, Int Arch Occup Environ Health., 2008, 81(6), 683–694.
[2]     K. J. Rossiter, E. Fruit, and H. Wood, Chem. Rev., 1996, 96 (8), 3201–3240.
[3]     L. Turin, Structure-odor relations : a modern perspective in Handbook of olfaction and gustation, 1991, Wiley-Blackwell, 1–35.
[4]     K. Harini and R. Sowdhamini, PLoS One, 2015, 1–30.
[5]     L. Buck and R. Axel, Cell, 1991, 65, 175–187.
[6]Â Â Â Â Â P. Mombaerts, Science, 1999, 286(5440), 707-711.
[7]     B. Malnic, J. Hirono, T. Sato, L. B. Buck, and H. Hughes, Cell, 2000, 96, 713–723.
[8]Â Â Â Â Â K. Audouze, A. Tromelin, A. M. L. Bon, C. Belloir, R. K.Petersen, K. Kristiansen, S. Brunak, O. Tabourea, PLoS One, 2014, 9(4), 1-12.
[9]     M. Zarzo and D. T. Stanton, Chem. Senses., 2006, 31(8), 713–724.
[10]   K. Mori, Y. K. Takahashi, K. E. I. M. Igarashi, and M. Yamaguchi, Physiol Rev, 2006, 86(2), 409–433.
[11]   G. Launay, F. Wade, and E. Pajot-augy, Protein Eng Des Sel, 2012,  25(8), 377–386.
[12]Â Â Â F. Chen and O. MartÃn-belloso, HANDBOOK OF FRUIT AND VEGETABLE FLAVORS Edited by Y.H. Fuyi, 2010, John Wiley & Sons, Inc.
[13]Â Â Â Moncrieff, R. W., The chemical senses,3d ed. Cleveland, 1967, CRC Press.
[14] Â Â Â Kyte, Jack dan Doolittle, R. F., J. Mol. Biol., 1982, 157, 105-132.
[15]Â Â Â Morris, G. M., R. Huey, W. Lindstrom, M. F. Sanner, R. K. Belew, D S. Goodsell, A. J. Olson, J. Comput. Chem., 30(16), 2785-2791.
[16]Â Â Â Brozell, S. R., Â S. Mukherjee, T. E. Balius, D. R. Roe, D. A. Case, R. C. Rizzo, J Comput Aided Mol Des, 2012, 26, 749-773.
[17]Â Â Â Hsu, K.-C., Y.-F. Chen, S.-R. Lin and J.-M. Yang, BMC Bioinformatics, 2011, 12, 1-11.
Â
Â
Â
Â
Downloads
Published
Issue
Section
License
Authors who publish with this journal agree to the following terms:- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution-NonCommercial 4.0 International License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).