Design and Optimization of Molecularly Imprinted Polymer Targeting Epinephrine Molecule: A Theoretical Approach

Area of Science:

• Polymer Chemistry
• Computational Chemistry
• Materials Science

Background:

• Molecularly imprinted polymers (MIPs) offer chemical and thermal stability for diverse applications.
• Computational methods are crucial for designing and optimizing MIPs.
• Limited computational data exists for epinephrine (EPI) MIP interactions.

Purpose of the Study:

• To rationally design epinephrine-imprinted molecularly imprinted polymers (EPI-MIPs).
• To computationally screen functional monomers for EPI-MIP formulation.
• To determine optimal preparation conditions for EPI-MIPs.

Main Methods:

• Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations were employed.
• Screening of functional monomers in the presence of crosslinkers and solvents.
• Analysis of temperature effects on polymer properties.

Main Results:

• Acrylic acid (AA) was identified as the most suitable functional monomer for EPI-MIPs.
• The optimal molar ratio was determined to be 1:4 EPI:AA with EGDMA and acetonitrile.
• Stable polymer properties were observed between 338 K and 353 K.

Conclusions:

• Acrylic acid is a promising functional monomer for EPI-MIP development.
• The study provides optimal conditions for EPI-MIP preparation, including temperature range.
• These findings can guide cost-effective and time-efficient laboratory synthesis of EPI-MIPs.