Citation: T Sajini, Renjith Thomas, Beena Mathew. Computational Design and Fabrication of Enantioselective Recognition Sorbents for L-phenylalanine Benzyl Ester on Multiwalled Carbon Nanotubes Using Molecular Imprinting Technology[J]. Chinese Journal of Polymer Science, ;2019, 37(12): 1305-1318. doi: 10.1007/s10118-019-2282-4 shu

Computational Design and Fabrication of Enantioselective Recognition Sorbents for L-phenylalanine Benzyl Ester on Multiwalled Carbon Nanotubes Using Molecular Imprinting Technology

a.
Research & Post Graduate Department of Chemistry, St. Berchmans College (Autonomous), Affiliated to Mahatma Gandhi University, Changanassery 686101, India
b.
School of Chemical Sciences, Mahatma Gandhi University, Priyadarsini Hills P O, Kottayam 686560, India

Corresponding author: Beena Mathew, beenamscs@gmail.com
Received Date: 25 March 2019
Revised Date: 11 April 2019
Available Online: 18 June 2019

Computational strategies have been employed to investigate the influence of the nature of monomers and cross-linker in order to design three dimensional imprinted polymers with selective recognition sites for L-phenylalanine benzyl ester (L-PABE) molecule. Here, computational chemistry methods were applied to screen the molar quantity of functional monomers that interact with one mole of the template molecule. Effects of the nature of functional monomer, cross-linker, and molar ratio were determined computationally using density functional calculations with B3LYP functional and generic 6-31G basis set. Methacrylic acid (MAA) and ethylene glycol dimethacrylate (EGDMA) were used as the functional monomer and crosslinking agent, respectively. L-PABE imprinted polymer layered on multiwalled carbon nanotube (MWCNT) and conventional bulk MIP were synthesised and characterized as well. To investigate the influence of pre-organization of binding sites on the selectivity of L-PABE, respective non-imprinted polymers were also synthesised. MWCNT-MIPs and MIPs exhibited the highest adsorption capacity towards L-PABE. The synthesized polymers revealed characteristic adsorption features and selectivity towards L-PABE in comparison with those of its enantiomer analogues.
- Molecular imprinting,
- L-phenylalanine benzyl ester,
- Density functional theory,
- Monomer,
- Cross-linker,
- Selectivity
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