Computational design of industrial enzymes for green chemistry

Introduction

Catalysts are able to reduce activation barriers of reactions, making them possible at lower pressure and temperatures. Enzymes are the most efficient, specific, and selective catalysts known.

Green Chemistry

Green chemistry has emerged as a new area focusing on the use of environmentally friendly, non-hazardous, and efficient solvents and catalysts in the synthesis of new products. Enzymes are non-toxic and capable of operating under mild biological conditions, which makes them green catalysts offering an attractive alternative to traditional catalysis.

Limitations in Industrial Application

However, their application in industry is rather limited as most industrial processes lack a natural enzyme. The solution is the routine design of enzymes, but this task has not yet been achieved due to several limitations, such as:

1. The high complexity of enzyme catalysis.
2. The lack of accurate computational approaches for designing and estimating the catalytic potential of new variants.
3. The inability to identify potential mutation sites far away from the active site of the enzyme.

GREENZYME Protocol

GREENZYME provides a new protocol able to capture this high complexity and design new enzymes capable of predicting active site and distal mutations, thus achieving high levels of activity (as it would occur in nature).

This is achieved by integrating the current Shortest Path Map-Ancestral Sequence Reconstruction (SPM-ASR)-based computational protocol developed in previous projects, such as the ERC-StG NetMoDEzyme, with deep learning techniques.

Socio-Economic Impact

Thanks to a well-thought-out exploitation and communication strategy, the premise of routine enzyme design will be made possible. This will have a large-scale socio-economic impact, as it will reduce the production costs of many drugs and will allow industries to use environmentally friendly alternatives in line with new European policies.