Theoretical design of imprinted albumin against foodborne toxins†

Creation of imprinted proteins (IPs) as a synthetic alternative to natural recognition systems is an important task for chemical engineering. However, the knowledge available on the theoretical study of IPs as recognition systems is limited. In this study, combined molecular docking and molecular dynamics methods were applied for the first time to study the albumin-based IPs against foodborne toxins. Changes in protein structure and intermolecular interactions between protein and foodborne toxin molecules were evaluated. Based on these theoretical computations, insights into the rational design for IPs were submitted. This approach is extremely promising for demonstrating the IP formation mechanism, identifying their properties, and introducing new concepts of IP creation based on controlling the synthesis conditions.