Multivariate process trajectories for molecular description of MF thermal curing and correlation with hydrolytic stability

During curing of thermosetting resins the technologically relevant properties of binders and coatings develop. However, curing is difficult to monitor due to the multitude of chemical and physical processes taking place. Precise prediction of specific technological properties based on molecular properties is very difficult. In this study, the potential of principal component analysis (PCA) and principal component regression (PCR) in the analysis of Fourier transform infrared (FTIR) spectra is demonstrated using the example of melamine-formaldehyde (MF) resin curing in solid state. FTIR/PCA-based reaction trajectories are used to visualize the influence of temperature on isothermal cure. An FTIR/PCR model for predicting the hydrolysis resistance of cured MF resin from their spectral fingerprints is presented which illustrates the advantages of FTIR/PCR compared to the combination differential scanning calorimetry/isoconversional kinetic analysis. The presented methodology is transferable to the curing reactions of any thermosetting resin and can be applied to model other technologically relevant final properties as well.     

Cold plasma for the disinfection of industrial food-contact surfaces: An overview of current status and opportunities

Food safety is the primary goal for food and drink manufacturers. Cleaning and disinfection practices applied to the processing environment are vital to maintain this safety; yet, current approaches can incur costly downtime and the potential for microorganisms to grow and establish, if not effectively removed. For that reason, manufacturers are seeking nonthermal, online, and continuous disinfection processes to control the microbial levels within the processing environment. One such emerging technique, with great potential, is cold atmospheric pressure plasma (CAP). This review presents the latest advances and challenges associated with CAP-based technologies for the decontamination of surfaces and equipment found within the food-processing environment. It provides a detailed overview of the technology and a comprehensive analysis of the many CAP-based antimicrobial studies on food-contact surfaces and materials. As CAP is considered an emerging technique, many of the recent studies are still in the preliminary stages, with results obtained under widely different conditions. This lack of cohesive information and an inability to directly compare CAP systems has greatly impeded technological development. The review further explores the challenge of scaling CAP technology to meet industry needs, considering aspects such as regulatory constraints, environmental credentials, and cost of use. Finally, a discussion is presented on the future outlook for CAP technology in this area, identifying key challenges that must be addressed to promote industry uptake.     

Nonribosomal Peptides Produced by Minimal and Engineered Synthetases with Terminal Reductase Domains

Nonribosomal peptide synthetases (NRPSs) use terminal reductase domains for 2-electron reduction of the enzyme-bound thioester releasing the generated peptides as C-terminal aldehydes. Herein, we reveal the biosynthesis of a pyrazine that originates from an aldehyde-generating minimal NRPS termed ATRed in entomopathogenic Xenorhabdus indica. Reductase domains were also investigated in terms of NRPS engineering and, although no general applicable approach was deduced, we show that they can indeed be used for the production of similar natural and unnatural pyrazinones.     

Two Methods,One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses

In lead optimization, protein crystallography is an indispensable tool to analyze drug binding. Binding modes and non-covalent interaction inventories are essential to design follow-up synthesis candidates. Two protocols are commonly applied to produce protein–ligand complexes: cocrystallization and soaking. Because of its time and cost effectiveness, soaking is the more popular method. Taking eight ligand hinge binders of protein kinase A, we demonstrate that cocrystallization is superior. Particularly for flexible proteins, such as kinases, and larger ligands cocrystallization captures more reliable the correct binding pose and induced protein adaptations. The geometrical discrepancies between soaking and cocrystallization appear smaller for fragment-sized ligands. For larger flexible ligands that trigger conformational changes of the protein, soaking can be misleading and underestimates the number of possible polar interactions due to inadequate, highly impaired positions of protein amino-acid side and main chain atoms. Thus, if applicable cocrystallization should be the gold standard to study protein–ligand complexes.