Simulation-Based Optimization of Bi-Enzymatic System for the Synthesis of Enantiopure Chiral Compounds

Efficiency of multi-step cascade reactions can be enhanced by optimization of the bio-catalysts stoichiometry. A model was built to predict an optimized total enzyme load and mass ratio between the two enzymes. Here we use the Michaelis-Menten kinetic equation to develop the model. Differential equations involved in the dynamic simulations were solved using an iterative program written in python 3.7. The model gives insights to achieve high conversion efficiency and low enzyme loading. The quality of the product and yield can be enhanced by the optimization of the stoichiometry of the enzymes. The output of the model for the 99.95% conversion was the mass ratio of DhaA31: HheCwt (0.82: 0.18) and total loading of enzyme 2.2 mg.