GC/MS Analysis of Allergens in Perfumes and Allergen-Protein Interaction via Molecular Docking
Disciplines
Amino Acids, Peptides, and Proteins | Analytical Chemistry | Organic Chemicals
Abstract (300 words maximum)
Beautification products have been around for a very long time, with perfumes being among the oldest forms. Many different ingredients are added to these perfumes, such as essential oils from different plants, to achieve certain desired scents. As the development of new and more beauty products expands, the study of possible unknown or hidden compounds in those products intensifies. We focused on the identification and quantification of allergen compounds, specifically coumarin and benzyl alcohol, present in various perfumes. The interaction between allergen molecules and human leukocyte antigens (HLA) protein after a perfume is sprayed and in contact with human skin is also our research interest. Interested compounds in perfumes and other beauty products can be identified and quantified via chromatographic separation followed by mass spectroscopic analysis (GC/MS). Bromobenzene was selected as the internal standard, and the elution procedure was developed via the Shimadzu QP2010 Plus GCMS system. Both coumarin and benzyl alcohol have been resolved and identified in a 27-minute elution process. The calibration curves with and without internal standards have been constructed with excellent linearity (R2 = 0.999). Both allergens from various perfume samples have been quantified at low ppm levels. The allergen-protein interactions via molecular docking were analyzed via the HDOCK server. Preliminary results show that the unbiased docking (-92.8 kJ/mol) between the HLA-B protein and benzyl alcohol has better binding affinity than the bias docking (-68.33 kJ/mol). Further research will be done with molecular docking for coumarin, and the results will be summarized and presented.
Academic department under which the project should be listed
CSM - Chemistry and Biochemistry
Primary Investigator (PI) Name
Dr. Wei Zhou
GC/MS Analysis of Allergens in Perfumes and Allergen-Protein Interaction via Molecular Docking
Beautification products have been around for a very long time, with perfumes being among the oldest forms. Many different ingredients are added to these perfumes, such as essential oils from different plants, to achieve certain desired scents. As the development of new and more beauty products expands, the study of possible unknown or hidden compounds in those products intensifies. We focused on the identification and quantification of allergen compounds, specifically coumarin and benzyl alcohol, present in various perfumes. The interaction between allergen molecules and human leukocyte antigens (HLA) protein after a perfume is sprayed and in contact with human skin is also our research interest. Interested compounds in perfumes and other beauty products can be identified and quantified via chromatographic separation followed by mass spectroscopic analysis (GC/MS). Bromobenzene was selected as the internal standard, and the elution procedure was developed via the Shimadzu QP2010 Plus GCMS system. Both coumarin and benzyl alcohol have been resolved and identified in a 27-minute elution process. The calibration curves with and without internal standards have been constructed with excellent linearity (R2 = 0.999). Both allergens from various perfume samples have been quantified at low ppm levels. The allergen-protein interactions via molecular docking were analyzed via the HDOCK server. Preliminary results show that the unbiased docking (-92.8 kJ/mol) between the HLA-B protein and benzyl alcohol has better binding affinity than the bias docking (-68.33 kJ/mol). Further research will be done with molecular docking for coumarin, and the results will be summarized and presented.