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Atenolol-imprinted polymer: a DFT study

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Abstract  

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.

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Funding

The authors would like to thank the Brazilian agencies CNPq (Conselho Nacional de Desenvolvimento Científico e Tecnológico) and FAPEMIG (Fundação de Amparo à Pesquisa do Estado de Minas Gerais) for financial support. This study is also part of the project involving the Rede Mineira de Química (RQ-MG) supported by FAPEMIG.

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Authors and Affiliations

  1. LQTC: Laboratório de Química Teórica E Computacional, Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom Bosco, Praça Dom Helvécio 74São João Del Rei, Fábricas, MG, 36301-160, Brazil

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

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  1. Pollyanna P. Maia
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  2. Lilian C. Zin
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  3. Camilla F. Silva
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  4. Clebio S. Nascimento Jr.
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We declare that this work was done by the authors named in this article, and all liabilities pertaining to claims relating to the content of this article will be borne by the authors. In addition, a declaration of the role of each author is mentioned as follows: CSN participated in the supervision, validation, analysis of the results, writing—original draft preparation, writing—reviewing, and editing; CFS in the methodology, software, and data curation; PPM in the investigation, analysis of the results, and discussion; LCZ in the analysis of the results and discussion. All authors read and approved the final manuscript.

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Correspondence to Clebio S. Nascimento Jr..

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This paper belongs to Topical Collection: XXI - Brazilian Symposium of Theoretical Chemistry (SBQT2021).

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Maia, P.P., Zin, L.C., Silva, C.F. et al. Atenolol-imprinted polymer: a DFT study. J Mol Model 28, 177 (2022). https://doi.org/10.1007/s00894-022-05171-2

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