Title: DISEÑO COMPUTACIONAL DE ENZIMAS PARA LA DEGRADACIÓN DE POLÍMEROS SINTÉTICOS
Acronym of the project: SYNCODE
Funding entity: MCTI - MINISTERIO DE CIENCIA Y TECNOLOGIA
Modality: AJUDES A «PROJECTES DE GENERACIÓ DE CONEIXEMENT»
Entity code: PID2024-160737OB-I00
UJI accounting code: 25I410
Principal researchers: 
  1. Vicent Moliner
  2. Katarzyna Świderek
Dates: 2025-09-01 to 2028-12-31
Total amount: 200.000,00€
Involved researchers: 
  1. Kemel Arafet Cruz
  2. María Teresa Roca Moliner
  3. Sergio Martí
  4. Álvaro Serrano López de la Vieja
Summary/Abstract: 
The global market for synthetic polymers is continuously expanding due to their broad range of applications and low production costs. However, plastic waste management remains a critical global challenge, as the current plastic economy operates on a linear model where plastics are produced, used once, and then discarded. Inspired by the observation that certain microbes can adapt and evolve to utilize plastics as a nutrient source, we propose a project that integrates different computational methods to design novel enzymes capable of degrading petroleum-derived synthetic polymers. Our proposed computational engineering protocol aims to improve enzyme efficiency not only in the chemical reaction steps leveraging electrostatic considerations through QM/MM molecular dynamics simulations but also by enhancing enzyme-polymer binding affinity and increasing the population of protein conformations that promote subsequent catalytic processes through the use of correlation dynamics graph models combined with machine learning (ML) algorithms. In particular, SYNCODE aims to degrade various types of plastics (PET, PU and NY) by engineering different kind of enzymes such as natural enzymes that are evolved to break covalent bonds (i.e. lipases, esterases, amidases, etc), enzymes crucial for drug metabolism and the breakdown of various toxic substances (i.e. glutathione S-transferase, trypsin), and enzymes that have shown certain catalytic activity in breaking PET or PU. In the future, these building blocks can either be polymerized back into virgin-grade plastics or upcycled into high-value products. The success of this project will offer a promising and sustainable solution for polymer recycling and upcycling, contributing to the transition toward a circular materials economy for plastics, helping to prevent irreversible damage to the planet while reducing risks to human health.