In Silico Ingredient Systems Modeling of Oat Bioactives Revealing Mechanisms Governing Relaxation, Fatigue, and Functional Nutrition Innovation Through Computational Biology

Partner Description

PepsiCo
PepsiCo is a global food and beverage leader with a strong commitment to advancing nutrition science through ingredient innovation and evidence-based product development. As part of its functional nutrition research initiatives, PepsiCo partnered with CytoSolve® to apply computational systems biology methods to better understand the mechanistic foundations of oat-derived ingredients and their role in supporting relaxation and reducing fatigue.

Challenge

Oats are nutritionally dense and increasingly recognized for functional benefits beyond basic nutrition. However, oats contain a diverse mixture of bioactive compounds that may simultaneously influence neurological signaling, energy metabolism, oxidative stress, and stress-response pathways. Disentangling how these compounds interact with interconnected molecular systems governing relaxation and fatigue posed a significant challenge. Traditional experimental methods are limited in their ability to evaluate multi-compound, multi-pathway interactions within a unified biological context, restricting mechanistic clarity and translational insight.

How CytoSolve® Helped

CytoSolve® applied its bioinformatics-driven in silico modeling platform to construct a systems-level representation of how oat-derived compounds influence relaxation- and fatigue-related biology. The approach began with a systematic literature and bioinformatics review to identify key oat constituents, including beta-glucans, avenanthramides, phenolic acids, amino acids, and micronutrient cofactors.

Each compound was mapped to documented molecular targets involved in neurotransmitter regulation, neuromodulation, mitochondrial energy metabolism, oxidative stress mitigation, inflammatory signaling, and stress-response pathways. These interactions were translated into independently validated mathematical models representing discrete biological subsystems. Using the CytoSolve® integration framework, the subsystem models were computationally combined into a unified molecular systems architecture governing relaxation and fatigue.

In silico simulations were then performed to evaluate compound-level contributions, pathway interactions, and emergent system behavior. All mechanistic assumptions and pathway linkages were validated against peer-reviewed experimental literature to ensure biological plausibility and model robustness.

Key Benefits Realized

  • Comprehensive identification of oat-derived bioactive compounds relevant to relaxation and fatigue biology.
  • Systems-level mapping of compounds across interconnected molecular and physiological pathways.
  • Mechanistic validation of effects on neuromodulation, energy metabolism, oxidative balance, and stress response.
  • Quantitative in silico assessment of multi-compound interactions and potential synergy.
  • A reusable computational framework for future functional ingredient and formulation evaluation.

Outcome

The CytoSolve® bioinformatics and in silico modeling analysis demonstrated that oat-derived compounds act through multiple converging molecular systems to support relaxation and mitigate fatigue. Simulation results revealed coordinated modulation of pathways involved in oxidative stress reduction, metabolic efficiency, inflammatory balance, and neuromodulatory signaling, providing a mechanistic explanation for functional benefits associated with oats.

By validating individual pathway models and integrating them into a unified systems architecture, CytoSolve® delivered a scientifically grounded framework enabling PepsiCo to rigorously evaluate, substantiate, and communicate the biological mechanisms of oat-based functional ingredients. This case study highlights the power of computational systems biology to translate complex ingredient chemistry into actionable insight for next-generation functional nutrition innovation.