Literature DB >> 35654919

Atenolol-imprinted polymer: a DFT study.

Pollyanna P Maia1, Lilian C Zin1, Camilla F Silva1, Clebio S Nascimento2.   

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.
© 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Entities:  

Keywords:  Atenolol; Molecularly imprinted polymer; Rational design; Theoretical calculations

Mesh：

Substances：

Year:  2022        PMID： 35654919     DOI： 10.1007/s00894-022-05171-2

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  7 in total

1.  Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

Authors:  Aleksandr V Marenich; Christopher J Cramer; Donald G Truhlar
Journal:  J Phys Chem B       Date:  2009-05-07       Impact factor: 2.991

Review 2.  Three Generations of β-blockers: History, Class Differences and Clinical Applicability.

Authors:  Gabriel T do Vale; Carla S Ceron; Natália A Gonzaga; Janaina A Simplicio; Júlio C Padovan
Journal:  Curr Hypertens Rev       Date:  2019

Review 3.  Computational approaches in the design of synthetic receptors - A review.

Authors:  Todd Cowen; Kal Karim; Sergey Piletsky
Journal:  Anal Chim Acta       Date:  2016-07-25       Impact factor: 6.558

4.  1,4-dihydroxyanthraquinone electrochemical sensor based on molecularly imprinted polymer using multi-walled carbon nanotubes and multivariate optimization method.

Authors:  Azizollah Nezhadali; Samaneh Senobari; Maliheh Mojarrab
Journal:  Talanta       Date:  2015-09-08       Impact factor: 6.057

5.  Fabrication of an electrochemical sensor based on computationally designed molecularly imprinted polymer for the determination of mesalamine in real samples.

Authors:  M Torkashvand; M B Gholivand; F Taherkhani
Journal:  Mater Sci Eng C Mater Biol Appl       Date:  2015-05-10       Impact factor: 7.328

Review 6.  An Update on Molecularly Imprinted Polymer Design through a Computational Approach to Produce Molecular Recognition Material with Enhanced Analytical Performance.

Authors:  Shendi Suryana; Yudi Rosandi; Aliya Nur Hasanah
Journal:  Molecules       Date:  2021-03-26       Impact factor: 4.411

Review 7.  Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity.

Authors:  Shridhar R Gadre; Cherumuttathu H Suresh; Neetha Mohan
Journal:  Molecules       Date:  2021-05-29       Impact factor: 4.411
  7 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.