Integrating Computational and Experimental Methods for the Rational Ecodesign and Synthesis of Functionalized Safe...

Area of Science:

• Polymer Chemistry
• Green Chemistry
• Biomaterials Science

Background:

• Developing sustainable and functional bio-based polymers is crucial for reducing environmental impact.
• Itaconic acid offers a unique unsaturated structure for post-polymerization modification.
• Enzymatic synthesis provides an ecofriendly route for polyester production.

Purpose of the Study:

• To create a versatile chemical platform using bio-based polyesters with itaconic acid.
• To computationally predict polymer properties and experimentally validate synthesis and functionalization.
• To assess the safety and sustainability of the developed material.

Main Methods:

• Ecodesign and enzymatic synthesis of bio-based polyesters incorporating itaconic acid.
• In silico prediction of polymer properties (LogP, permeability, flexibility) using molecular descriptor-based computational methods.
• Experimental assessment of ecotoxicity and marine biodegradability.
• Verification of covalent linkage of biomolecules via Michael addition.

Main Results:

• A sustainable polyester platform based on itaconic acid was successfully developed.
• Computational methods accurately predicted polymer properties.
• Poly(glycerol adipate itaconate) was synthesized solvent-free via enzymatic polycondensation.
• Covalent linkage of various biomolecules (thiols, amines) to the polyester was confirmed.

Conclusions:

• The developed itaconic acid-based polyester platform is safe, sustainable, and enables versatile post-polymerization functionalization.
• This platform facilitates the covalent attachment of biomolecules, opening avenues for advanced biomaterials.
• The study highlights the potential of bio-based polymers in creating functional materials with tunable properties.