In silico research
Home / Research & Development /
In silico nutraceutical research to develop more effective food supplements
Advanced molecular dynamics simulations to design, optimize, and validate ingredients and formulations prior to laboratory testing.
From simulation to actual product development
In silico nutraceutical research allows us to analyze the behavior of molecules at the atomic level, simulating their interaction with specific biological targets.
At Biosolving, we use computational biology techniques as the first step in product development, integrating them with experimental activities to transform theoretical results into real, applicable solutions.
This approach reduces uncertainty and enables the design of supplements with a more solid scientific foundation.
Identification of effective molecules
We analyze thousands of compounds to identify those with the greatest biological potential, reducing trial and error.
Formulation optimization
We simulate the behavior of molecules to improve stability, bioavailability, and interaction with the target.
Efficacy prediction
We evaluate the performance of formulations in advance, increasing the likelihood of success in the experimental phase.
Computational Science Applied to Nutraceuticals
Molecular simulations allow us to digitally replicate complex biological systems, analyzing interactions that would be difficult to observe in the laboratory alone. This enables us to:
Understand the mechanisms
of action of ingredients
Studying interactions between
molecules and proteins
Optimising advanced
delivery systems
Supporting the development
of innovative formulations
Molecular Docking
Molecular docking allows us to estimate how bioactive molecules may interact with biological targets, such as proteins or enzymes.
Through these predictions, it is possible to:
– identify potentially active molecules
– compare candidates based on binding affinity
– select the most promising candidates for experimental validation
Practical application: development of supplements targeting specific biological functions (inflammation, metabolism, nervous system)
Molecular Dynamics
Molecular dynamics simulations analyze the behavior of molecules over time under conditions similar to physiological ones.
This allows us to:
– study the stability of complexes
– analyze dynamic interactions between molecules and targets
– evaluate behavior in complex environments, such as membranes or solutions
Practical application: support for the design of ingredients and formulation systems with improved stability and expected bioavailability.
Calculation of ADMEtox properties
The calculation of ADMEtox properties integrates various predictive models to analyze key characteristics of molecules.
In particular:
– ADME (absorption, distribution, metabolism, excretion)
– solubility and permeability
– potential toxicity
– drug-likeness
Practical application: selection and optimization of ingredients with more favorable absorption profiles and potential safety profiles.
Would you like to test how effective your supplement is?
Contact the Biosolving team to evaluate how our approach can support the development of your next supplement.