Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications

Biodegradable polymers, obtained via chemical synthesis, are currently employed in a wide range of biomedical applications. However, enzymatic polymerization is an attractive alternative because it is more sustainable and safer. Many lipases can be employed in ring-opening polymerization (ROP) of bi...

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Bibliographic Details
Published in:Frontiers in Molecular Biosciences
Main Authors: Figueiredo, Pedro, Almeida, Beatriz C., Carvalho, Alexandra T. P.
Format: Article in Journal/Newspaper
Language:English
Published: Frontiers Media S.A. 2019
Subjects:
MD calculations
QM/MM MD simulations
PCL-PEG co-polymers
biodegradable polymers
ROP
Antarc*
Antarctica
Online Access:http://hdl.handle.net/10316/106963
https://doi.org/10.3389/fmolb.2019.00109
Description
Summary:Biodegradable polymers, obtained via chemical synthesis, are currently employed in a wide range of biomedical applications. However, enzymatic polymerization is an attractive alternative because it is more sustainable and safer. Many lipases can be employed in ring-opening polymerization (ROP) of biodegradable polymers. Nevertheless, the harsh conditions required in industrial context are not always compatible with their enzymatic activity. In this work, we have studied a thermophilic carboxylesterase and the commonly used Lipase B from Candida antarctica (CaLB) for tailored synthesis of amphiphilic polyesters for biomedical applications. We have conducted Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) MD simulations of the synthesis of Polycaprolactone-Polyethylene Glycol (PCL-PEG) model co-polymers. Our insights about the reaction mechanisms are important for the design of customized enzymes capable to synthesize different polyesters for biomedical applications.

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