About us

Executive Summary
The sustainability of plastic materials implies attaining a renewable origin and recyclable nature. Unfortunately, both conditions are far from being fulfilled by the current industry. In the polyester sector, PET [poly(ethylene-terephthalate)], one of the most common plastics, has a petrochemical origin. Happily, PEF [poly(ethylene-furandicarboxylate)] is emerging as a biobased alternative to PET. Moreover, enzymatic biocatalysis can contribute to the industrial and environmental feasibility of bioplastics with next generation technologies for the synthesis and recycling of both building blocks and polymers. For PEF and other furanic polymers, esterase-type enzymes can be tailored for ad hoc depolymerization reactions. Moreover, oxidase-type enzymes are called to provide selective and environmentally-friendly alternatives to convert HMF (5-hydroxymethylfurfural) from biomass sugars into the PEF building-block FDCA (2,5-furandicarboxylic acid).
Despite this potential, some of the most relevant enzymes —such as HMF oxidases and aromatic polyesterases— are not optimally suited to oxidize or hydrolyze plastic compounds (since they naturally evolved to act on their natural counterparts). Therefore, protein engineering is mandatory to optimize them in terms of substrate specificity and operational conditions. In this process, rational engineering will be possible when supported by extensive computational simulations of the access, accommodation and reaction of target substrates at the active site of the selected enzymes. For these studies, advanced software simulating substrate binding by the enzymes and their engineered variants needs to be used. This will be combined with datasets of relevant enzymes and predictive models by regression simulation and machine learning.
Some commercial enzymes, such as catalases and lipases, can be directly used by the polymer industry, taking advantage of the wide repertoire available. However, production of new enzymes or engineered variants of key enzymes (HMF oxidases and esterases) is still to be optimized, using heterologous expression hosts, adequate fermentation technologies and process intensification. Finally, the biotechnological processes for the production of both plastic polymers (from FDCA) and building blocks (from HMF) are also to be optimized in terms of reaction conditions and downstream processing. Then, improvements (related to higher specificity and milder reactions) in the industrial and environmental feasibility of production and/or recycling of furanic polymers (PEF included) are expected, by the use of enzymes and processes specifically tailored for the optimized biosynthesis and/or depolymerization of these bioplastics.
FURENPOL combines the relevant actors to fulfil the main studies mentioned above in an interdisciplinary consortium including Research and Industrial representatives for both the Biotechnology and Plastic (synthesis and recycling) sectors. The former includes the CSIC coordinator (group of Biotechnology for Lignocellulosic Biomass at CIB) with large background in industrial enzymes, the Barcelona Supercomputing Center (group of Electronic and Atomic Protein Modeling) providing its supercomputational facilities, and the UAB (department of Chemical, Biological & Environmental Engineering, and Pilot-Plant) optimizing enzyme production and target reactions, together with the company Nostrum Biodiscovery (NBD) that will provide its experience in protein tailoring, required for successful application in the plastic sector and biotechnology valorization. Then, evaluation of the above applications for the enzymatic synthesis and recycling of plastic building blocks and polymers will be performed by the Technological Institute of Plastics AIMPLAS (Chemical Technology and other departments) acting as a link with the companies UNEMSA (interested in furanic plastic adhesives), ACTECO (a plastic-recycling company) and the above mentioned NBD.

BioExcel is the leading European Centre of Excellence for Computational Biomolecular Research. Established in 2015, the centre has grown into a major research and innovation hub for scientific computing. BioExcel develops some of the most popular applications for modelling and simulations of biomolecular systems. A broad range of additional pre-/post-processing tools are integrated with the core applications within user-friendly workflows and container solutions. The software stack comes with great performance and scalability capabilities for extreme-scale utilization of the worlds largest high-performance computing (HPC) and high-throughput computing (HTC) compute resources. BioExcel has developed an extensive training program to address competence gaps in extreme-scale scientific computing for beginners, advanced users and HPC/HTC system maintainers. The centre maintains an extensive and growing network of industrial researchers in the pharmaceutical, chemical and food industries, and offers tailored products and consultancy services, while code development is done in close collaborations with hardware and software vendors to ensure compatibility and support for cutting-edge features. BioExcel works closely with various governmental, non-profit, educational and policy projects and initiatives.
NBD is involved in different areas of BioExcel-2. From the business perspective, NBD has been involved in the creation of BioExcel Enterprises giving its experience in the pharma and biotech market. As NBD is used to work with different clients, it knows its needs and market opportunities. From the scientific perspective, NBD is collaborating in the design and development of several workflows with BioExcel Tools to be implemented for academia and industry. NBD brings scientific knowledge and market experience to the project.

euCanSHare is a joint EU-Canada project to establish a cross-border data sharing and multi-cohort cardiovascular research platform. Specifically, the project will integrate data infrastructures, IT solutions and data sources from EU, Canada and other countries into a web-based data access system with functionalities for increased efficiency in cardiovascular data-driven research. euCanSHare integrates more than 35 Canadian and European cohorts making up over 1 million records and actively seeks to expand to other regions.
The main activities advanced by NBD are to explore possible relationships between genotype (genetic change), protein mutations and their corresponding cardiovascular disease phenotypes. Using the European and Canadian cohorts data we are finding proteins statistically linked to the onset of CVD and matching them to their structures in the PDB (Protein Data Bank). The identified structures are being studied at the moment as well as a range of personalized variants following hints derived from the genomics studies in the euCanSHare virtual platform. A series of simulations (using HPC resources) are ongoing to explore the flexibility and molecular recognition of the proteins in different settings (wild type, pathological, genomic variants related to population sub- groups, etc). The results from the simulated structures will then be used for in silico virtual screening campaigns in search of new chemical entities.
Our study is particularly focused on the MAPKinases signalosome, but the principles used could be used by others to find other interesting targets through the euCanSHare platform.

OLIGOFASTX: Comprehensive platform for the sustainable development of oligonucleotide-based therapies
The OLIGOFASTX project pursues, as a general objective, to create a comprehensive platform for the development of new targeted therapies based on oligonucleotides for the treatment of rare diseases without medical response. Two of the greatest challenges facing these therapies lie in the low stability of these molecules in the blood, compared to other pharmaceutical compounds, and the development of new strategies for the synthesis of oligonucleotides that are more respectful of the environment. From NBD, a reference company in the development of in silico methods for the characterization of therapeutic compounds, the modeling of the impact of chemical modifications on the stability and activity of therapeutic oligonucleotides is proposed, thus reducing the number of molecules to be synthesized with the consequent cost reduction. On the other hand, NBD will fine-tune innovative strategies for the synthesis of naked and modified oligonucleotides using molecular modeling techniques for biocatalytic reactions, improving the processes for the synthesis and purification of oligonucleotides currently available.

Research of a new vaccine for human respiratory disease (VSRVAC)
The general objective of the project is to investigate a new vaccine based on mRNA transported in nanoparticles against RSV, which is capable of inducing dominant, effective and long-term memory cell responses against the virus.
NBD, a reference company in the in-silico design of biomolecules, will participate in the molecular research, engineering and optimization of the immunogenic potential of the encoded protein. This will require the investigation and implementation of bioinformatic tools and/or computational models aimed at describing the processes that activate and modulate the immune response against the vaccine. NBD will adapt the methodologies developed into software modules capable of being integrated into the NBD computing platform, thus transforming into new business solutions.

This project proposes to address the inhibition of several types of coronavirus with a single molecule, which allows combating possible mutations of the SARS-CoV-2 virus that is responsible for the current pandemic, or other possible new coronaviruses that may emerge in the future.
This approach is based on the realization that any new antiviral drug must be ready when the virus appears and that if we are very specific in the antiviral drug for current SARS-CoV-2, it may be that said treatment is ineffective for future ones. Therefore, in the SARA project, it is proposed to accelerate the investigation of a polypharmacological approach that allows an antiviral therapy that realistically contemplates the uncertainty about the coronavirus that causes infections in the future and that increases the probability of having a useful drug considering the high mutability or the appearance of a new coronavirus.
Therefore, the SARA project proposes original research that addresses aspects not contemplated in the enormous and necessary efforts currently underway to urgently find efficient antiviral drugs for SARS-CoV-2. In the approaches focused on the search for specific drugs for SARS-CoV-2, there is a possible important problem that the SARA project is trying to solve and that has been revealed in the COVID19 pandemic. The realization that an antiviral therapy must be ready when the virus appears and that the development of a specific antiviral drug for the current SARS-CoV-2 may be ineffective for future infections.
NBD in collaboration with the BSC, conducted the main tasks related to molecular modelling at the hit-finding and hit-to-lead optimization stage. Multiple virtual screenings using a library (8 million compounds) of commercially available “drug-like” compounds extracted from the ZINC database as well as NBD proprietary ChemistriX database against multiple Mpro proteins from SAR-Cov-1, SAR-Cov-2 and MERS were executed. A collection of the fragments extracting from subsets of good binders were then subjected to FragHop and FragPELE to optimize the covalent-scaffold. At the hit-to-lead step, multiple tools in structural based drug design, using covalent/noncovalent dockings and FragPELE simulations were applied to evaluate the ligand binding modes and ligand-protein interactions to predict and optimize the chemical modification for more potent covalent inhibitors.