Atenolol-imprinted polymer: a DFT study.

Pollyanna P Maia, Lilian C Zin, Camilla F Silva, Clebio S Nascimento

Journal of molecular modeling 2022 Jun 02

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The purpose of this work was to investigate, via DFT calculations, the molecularly imprinted polymer (MIP) for atenolol (ATL) β-blocker evaluating distinct functional monomers (FMs), solvents, and cross-linker agents (CLAs). As the main result, we could determine from structural and thermodynamic data the best MIP synthesis protocol as being: p-vinyl benzoic acid (APV) as FM, toluene as solvent, and pentaerythritol triacrylate (PETRA) as CLA. We believe this rational design can be very useful for experimentalists in an attempt to perform an efficient synthesis of a MIP for this important β-blocker drug. © 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Citation

Pollyanna P Maia, Lilian C Zin, Camilla F Silva, Clebio S Nascimento. Atenolol-imprinted polymer: a DFT study. Journal of molecular modeling. 2022 Jun 02;28(6):177