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Levobunolol-imprinted polymer: a theoretical study.

Pollyanna P Maia1, Luciana Guimarães1, Clebio S Nascimento2

  • 1LQTC: Laboratório de Química Teórica e Computacional, Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom Bosco, São João Del Rei, MG, 36301-160, Brazil.

Journal of Molecular Modeling
|October 20, 2023
PubMed
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This study used DFT calculations to design an optimal synthesis for a levobunolol molecularly imprinted polymer (MIP). The best protocol uses (trifluoromethyl)-arylic acid (TFMAA) functional monomer for improved beta-blocker detection.

Area of Science:

  • Computational chemistry
  • Materials science
  • Polymer chemistry

Background:

  • Levobunolol is a beta-blocker crucial for managing cardiovascular events.
  • Molecularly imprinted polymers (MIPs) offer enhanced selectivity and drug delivery for targeted therapeutics.
  • Developing a levobunolol-specific MIP is key for improved pharmaceutical applications.

Purpose of the Study:

  • To computationally determine the optimal synthesis parameters for a levobunolol molecularly imprinted polymer (MIP).
  • To identify the best functional monomer, solvents, and cross-linking agent for MIP creation.
  • To provide a rational design guiding experimental MIP synthesis for levobunolol.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
Keywords:
Density Functional Theory; LevobunololMolecularly imprinted polymerRational design

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  • The B97D functional with the 6-31G(d,p) basis set was utilized for all computations.
  • Various functional monomers, solvents, and cross-linking agents were evaluated.

    • Main Results:

    • The optimal MIP synthesis involves (trifluoromethyl)-arylic acid (TFMAA) as the functional monomer.
    • Toluene and chloroform were identified as the most effective solvents for MIP synthesis.
    • Pentaerythritol triacrylate (PETRA) was determined to be the optimal cross-linking agent.

    Conclusions:

    • DFT calculations successfully identified optimal parameters for a levobunolol-specific MIP.
    • The proposed synthesis protocol using TFMAA, toluene/chloroform, and PETRA offers a rational approach.
    • This computational design facilitates efficient experimental synthesis of levobunolol MIPs.