Atenolol-imprinted polymer: a DFT study

• Published in: Journal of molecular modeling Vol. 28; no. 6; p. 177
• Main Authors: Maia, Pollyanna P., Zin, Lilian C., Silva, Camilla F., Nascimento, Clebio S.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 02.06.2022; Springer Nature B.V
• Subjects: Benzoic acid; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density functional theory; Imprinted polymers; Molecular Medicine; Original Paper; Solvents; Synthesis; Theoretical and Computational Chemistry; Toluene; XXI-Brazilian Symposium of Theoretical Chemistry (SBQT2021); Rational design; Theoretical calculations; Atenolol; Molecularly imprinted polymer
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-022-05171-2

   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.