Profiling of The Lemongrass Oil Aroma and Their Structure-Odor Relationship: In Silico Study

Authors

  • Udrika Lailatul Qodri Brawijaya University
  • Edi Priyo Utomo Brawijaya University
  • Elvina Dhiaul Iftitah Brawijaya University

DOI:

https://doi.org/10.21776/ub.jpacr.2017.006.02.329

Keywords:

Structure odor relationship (SOR), insilico, lemongrass oil, fractional distillation, multiple discriminant analysis

Abstract

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. 

 

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Published

2017-05-12

How to Cite

Profiling of The Lemongrass Oil Aroma and Their Structure-Odor Relationship: In Silico Study. (2017). The Journal of Pure and Applied Chemistry Research, 6(2), 166-180. https://doi.org/10.21776/ub.jpacr.2017.006.02.329