Atenolol-imprinted polymer: a DFT study.
Pollyanna P MaiaLilian C ZinCamilla F SilvaClebio Soares Nascimento JuniorPublished in: Journal of molecular modeling (2022)
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.
Keyphrases
- molecularly imprinted
- density functional theory
- solid phase extraction
- tyrosine kinase
- ionic liquid
- molecular docking
- molecular dynamics
- randomized controlled trial
- angiotensin converting enzyme
- electronic health record
- molecular dynamics simulations
- emergency department
- mass spectrometry
- machine learning
- adverse drug
- deep learning
- monte carlo
- simultaneous determination