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The biodegradation of synthetic polymers offers a promising solution for sustainable plastic recycling. Polyurethanes (PUR) stand out among these polymers due to their susceptibility to enzymatic hydrolysis. However, the intricate 3D structures formed by PUR chains present challenges for biodegradation studies, both computational and experimental. To facilitate in silico research, we introduce PUR-GEN, a web server tailored for the automated generation of PUR fragment libraries. PUR-GEN allows users to input isocyanate and alcohol structural units, facilitating the creation of combinatorial oligomer libraries enriched with conformers and compound property tables. PUR-GEN can serve as a valuable tool for designing PUR fragments to mimic PUR structure interactions with proteins, as well as characterising simplistic PUR models. To illustrate an application of the web server, we present a case study on selected four cutinases and three urethanases with experimentally confirmed PUR-degrading activity or ability to hydrolyse carbamates. The use of PUR-GEN in molecular docking of 414 generated oligomers provides an example of the pipeline for initiation of the PUR degrading enzymes discovery.

Abstract Carbon aerogels are unique type of amorphous carbon-based materials with an extraordinary properties including light weight, well-developed and tailored pore structure, high specific surface area, low electrical resistivity and high purity. Therefore carbon aerogels can be used in numerous applications, including energy storage materials such as supercapacitors or lithium-ion batteries. Synthesis of hydrogel requires accurate concentration of monomers and catalysts, exact temperature and time. Low-density carbon aerogel can be produced using a complicated supercritical drying method, which allows to expel solvent without carbon porous structure collapse. Here we report a possibility to use novel type of resorcinol/formaldehyde gelation catalyst based on rhenium salt. The organic gel obtained using lithium perrhenate was traditionally carbonized and examined with respect to energy storage properties. It was found that interaction of lithium and rhenium atoms with monomers resulted in completely different structure than using typical sodium carbonate catalyst. Graphic abstract

In the present study we tested, using the microscale thermophoresis technique, a small library of thionocarbamates, thiolocarbamates, sulfide and disulfide as potential lead compounds for SARS-CoV-2 Mpro drug design. The successfully identified binder is a representative of the thionocarbamates group with a high potential for future modifications aiming for higher affinity and solubility. The experimental analysis was extended by computational studies that show insufficient accuracy of the simplest and widely applied approaches and underline the necessity of applying more advanced methods to properly evaluate the affinity of potential SARS-CoV-2 Mpro binders.