In silico Ingredient Analysis for Functional Nutrition — CytoSolve Bioinformatics Modeling of Oat Compounds and Their Role in Relaxation and Fatigue

PepsiCo is a global food and beverage leader with a strong focus on advancing nutrition science through ingredient innovation and evidence-based product development. As part of its exploration of functional ingredients, PepsiCo partnered with CytoSolve to conduct a comprehensive bioinformatics and in silico systems biology analysis of oat-derived compounds, with the objective of understanding their mechanistic roles in regulating relaxation and fatigue-related biological processes.

Challenge

Oats are widely recognized for their nutritional value and emerging functional benefits; however, they contain a complex mixture of bioactive compounds that may influence neurological, metabolic, and stress-related pathways. The challenge was to identify these compounds, determine how they interact with molecular systems governing relaxation and fatigue, and validate their mechanisms within a unified biological framework. Traditional experimental approaches are limited in their ability to integrate multi-compound effects across interconnected signaling, metabolic, and neuroendocrine pathways simultaneously.

How CytoSolve Helped

CytoSolve applied its bioinformatics-driven computational systems biology platform to analyze the molecular systems architecture underlying relaxation and fatigue modulation by oat compounds. The modeling process included:

  • Conducting a systematic bioinformatics and literature review to identify key oat-derived compounds, including beta-glucans, avenanthramides, phenolic acids, amino acids, and micronutrient cofactors
  • Mapping individual compounds to documented molecular targets involved in:
    • Neurotransmitter regulation and neuromodulation
    • Energy metabolism and mitochondrial function
    • Oxidative stress and cellular recovery pathways
    • Stress-response and inflammatory signaling
  • Translating these interactions into independently validated mathematical models representing discrete biological subsystems
  • Integrating subsystem models using the CytoSolve platform to construct a molecular systems architecture of relaxation and fatigue
  • Performing in silico simulations to evaluate compound-level contributions, pathway interactions, and emergent system behavior

Mechanistic assumptions and pathway linkages were validated against peer-reviewed experimental data 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 onto interconnected molecular pathways
  • Mechanistic validation of how oat compounds influence energy balance, stress response, and neuromodulation
  • Quantitative in silico evaluation of multi-compound interactions and synergy
  • A reusable modeling framework for future ingredient or formulation assessments

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 showed coordinated modulation of pathways involved in oxidative stress reduction, metabolic efficiency, inflammatory balance, and neuromodulatory signaling—providing a mechanistic explanation for observed 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 understand, evaluate, and communicate the functional mechanisms of oats. This work underscores the value of computational systems biology in translating complex ingredient chemistry into actionable biological insight for functional food innovation.