Development of nano-delivery systems for loaded bioactive compounds: using molecular dynamics simulations

Area of Science:

• Biomedical Engineering
• Materials Science
• Computational Chemistry

Background:

• Significant advancements in functional nano-delivery systems for healthcare have emerged.
• Challenges include achieving high solubility, prolonged circulation, tissue penetration, and targeted delivery of nanocarriers.
• Current understanding of in vivo molecular mechanisms and kinetic pathways of nanocarriers is limited, hindering high-throughput screening.

Purpose of the Study:

• To review the application of molecular dynamics (MD) simulations in designing and optimizing nano-delivery systems.
• To elucidate the role of MD in understanding nanocarrier synthesis, translocation, and in vivo behavior.
• To highlight the potential of MD simulations for precise nutrition delivery systems.

Main Methods:

• Introduction to fundamental MD simulation principles.
• Application of MD for designing nanocarriers with desired properties.
• Evaluation of nanocarrier interactions with gastrointestinal mucosa and plasma proteins using MD.

Main Results:

• MD simulations provide a reliable tool for investigating nano-delivery carrier design.
• MD can elucidate molecular mechanisms and kinetic pathways during nanocarrier metabolism in vivo.
• MD aids in evaluating nanocarrier adhesion, translocation, and interaction with biological components.

Conclusions:

• MD simulations are crucial for designing and optimizing nano-delivery systems.
• This technique offers insights into nanocarrier behavior for improved healthcare applications.
• MD simulations hold significant promise for developing precise nutrition delivery systems in the food industry.