​The research, published in the Biophysical Journal, was carried out by scientists at the Science and Technology Facilities Council, Unilever and IBM Research.

The skin is the largest organ in the body and one of the hardest working, as it is constantly exposed to the elements. To help the skin protect itself, there is a fine balance of micro-organisms living in perfect harmony on the skin, known as a microbiome. Additionally, the skin contributes to the body's immune system by releasing proteins called antimicrobial peptides (AMPs) which protect cells against harmful bacteria and viruses.

Together, they form a natural partnership that helps to keep our skin healthy and defend against external threats and germs that can cause infections.

Imbalances in this natural protective layer can cause all sorts of issues, including body odour, dandruff, eczema and atopic dermatitis.

Computational scientists from the Science and Technology Facilities Council (STFC) Scientific Computing Department, STFC Hartree Centre and IBM Research are working with scientists at Unilever to find a way to increase the skin's natural line of defence.

Several years ago, Unilever scientists in India discovered that niacinamide, an active form of vitamin B3 naturally found in your skin and body, could enhance AMP expression levels in laboratory models. Unilever's team also observed an unexpected enhancement of AMP antimicrobial activity in cell-free systems and wanted to understand why this enhanced activity was happening — which led to the collaboration between Unilever, IBM, and STFC.

Dr Michael Hoptroff from Unilever Research and Development said,

“We wanted to understand if the cooperative effect between niacinamide and natural AMPs could help us to develop products that would complement the skin's natural defences against harmful bacteria. Our experiments, combined with the STFC and IBM simulation work, have shown that this is indeed a possibility."

Thanks to recent advances in high-performance computing, simulations can now be adapted to much more complex systems by using more sophisticated and realistic modelling to represent bacterial membranes.

Using supercomputers at the Hartree Centre, and in collaboration with IBM Research, Scientific Computing's Dr Valeria Losasso carried out atomistic molecular simulations to visualise, with atomic precision, how the niacinamide molecules interact with the AMPs, and how they interact with the bacterial membrane.

Dr Losasso said, “We had already carried out a study in collaboration with IBM Research and the Hartree Centre to look at the mechanisms used by AMPs to disrupt the bacterial membrane and attack hospital bugs like MRSA, which have developed antibiotic resistance.

“We used this knowledge to focus our models on specific membrane properties and the combined effect of niacinamide and AMPs.  Our models revealed the physical mechanisms driven by subtle chemical interactions, and formed the basis of more complex simulations that examined how small molecules interact with skin defence peptides to affect their potency.

“This will help to develop new skin hygiene products and cosmetics, as well as providing the foundation for new drug development, as per applicable regulations."

Professor Jason Crain, IBM Research Europe and Visiting Professor at the University of Oxford, said, “We have had long-term research missions in both membrane biophysics and molecular design. Most recently we have used short protein fragments as model systems for a variety of industrially-inspired problems.  So that track record made us, with STFC and Unilever, an ideal team to make new discoveries in this area."

“This work is a great example of the power of our ongoing collaboration with IBM and Unilever as we work together to explore new possibilities for the health and personal care sector using advanced digital technologies.  This is exactly the type of work we will continue through the Hartree National Centre for Digital Innovation," said Professor Katherine Royse, Director, STFC Hartree Centre.

The study opens up more possibilities for the design and use of other small molecules in both skincare development and health applications.

1. This work builds on a long-term partnership between STFC Hartree Centre, Unilever and IBM Research which continues through the Hartree National Centre for Digital Innovation.

2. Losasso, V., Agarwal, K., Waskar, M., et al. Small molecules enhance the potency of natural antimicrobial peptides. Biophysical Journal Vol. 121, P491-501, Feb 01, 2022

3. Mathapathi MS, Mallemalla P, Vora S, Iyer V, Tiwari JK, Chakrabortty A, Majumdar A*. Niacinamide leave-on formulation provides long-lasting protection against bacteria in vivo. Exp Dermatol. 2017 Sep;26(9):827-829.