An investigation into the mechanistic interactions between sustainable fragrances and proteins employing in silico and in situ methods

This is a BBSRC funded Industry CASE Studentship between University of Liverpool Department of Chemistry and Unilever.

Fragrance oils are widely used across the household care industry. They are an important constituent of many products connoting through a sensory mechanism the efficiency and liking of a product. However, several fragrance molecules that are produced in significant quantities, struggle to biodegrade in the environment, are petrochemical based, and can accumulate over many years. The incorporation of proteins (including enzymes) into the Unilever’s household products constitutes a significant reduction in green-house gas emissions and environmental sustainability, as proteins are renewable/biodegradable and operate under milder wash-conditions at temperatures <40°C. A notable portion of GHG are generated by washing at 40°C or higher. Proteins are also excellent actives in many Unilever products and are key for long-term sustainability ambitions. Paradoxically, fragrances and proteins can have synergistic effects in homecare products, alternatively fragrances can negatively affect a protein’s performance. Therefore, identifying sustainable fragrances and assessing enzyme performance is a key biotechnology driver for future product development. Computational tools can provide valuable and rapid insights into complex scenarios to accelerate in-vitro work. This project will utilise in-silico applications to investigate the underlying physiochemical properties involved in determining protein-fragrance interactions, that are fundamental for the development of sustainable products.

The aim of this project is to identify coactions between fragrances and proteins to create a set of design rules, that will assist in protein and fragrance design for optimal performance in products. Protein-fragrance interactions will be examined through computational methods, to predict the strength of the interaction between the proteins and a library of fragrance molecules, with a range of chemical moieties. Two avenues which are of interest are: i) inhibition due to fragrances and ii) enhancement of fragrance deposition in the presence of enzymes. Both routes will provide value to ultimate fragrance and protein design. Considerations such as the interplay between the protein and fabric surface will also be accounted for. Initially, a range of fragrances and proteins will be screened and studied, to identify key structural protein elements and chemical properties of fragrance where interaction effects occur. The developed methodology will have the potential to be utilised for further protein development with desired properties, as well as tailoring the fragrance palette to deliver the most perceivable benefit for laundry chassis.

 Objectives:

·                     To identify literature reported protein sequences and key fragrance molecules to create a library for screening.

·                     To identify key binding sites or structural elements that determine fragrance behaviour i.e., inhibition or increase of deposition, using in silico methods.

·                     Calibrate in silico outcomes with measured experimental data

·                     To create design rules based on synergies identified from the above objectives, to accelerate the development of fragrances/ protein sequences that will provide an olfactory benefit.

Training: The student will receive comprehensive training in modern computational methodologies primarily in the research group (example publication using ML: ACIE, 2022, 61, e2021145). Enhanced training resources are freely available in the community both online and in person.

This project consists of both computational and experimental elements, with the opportunity to spend time in Unilever during the project. This project will provide a multidisciplinary skill set, which will undoubtedly enhance the student’s employability.

We want all our staff and students to feel that Liverpool is an inclusive and welcoming environment that actively celebrates and encourages diversity. We are committed to working with students to make all reasonable project adaptations including supporting those with caring responsibilities, disabilities and other person circumstances. For example, if you have a disability you may be entitled to a Disabled Students Allowance on top of your studentship to helo cover the cost of any additional support that a person studying for a doctorate might need as a result. 

Please ensure you quote reference CCPR146 on your online application form when applying.

Supervisors:

Neil Berry - ngberry@liverpool.ac.uk

Jyoti Gupta - Jyoti.gupta@unilever.com

James Marshall - James/marshall@unilever.com

Craig Jones - Craig.jones@unilever.com