Katarina Marija Drmić

Acetylcholinesterase and butyrylcholinesterase are two related enzymes that represent pharmacologically suitable targets in neurodegenerative disorders, given their physiological roles in the body. The treatment of neurodegenerative disorders currently includes common reversible cholinesterase inhibitors. Resveratrol analogues, as the molecules in focus, have shown the very strong inhibition potential of cholinesterases. In this research, experimental and DFT approaches for their pK_a value determination were carried out knowing that pK_a is very important for predicting the ADMET properties of the potentially bioactive molecules and their behavior in the environment. An in silico study was used to calculate more indicators about the absorption and distribution in the human body. Among the investigated compounds, the weakest acid was experimentally detected and confirmed using three computational models. Additionally performed calculations provided access to the potential of each resveratrol analogue to engage in both π-π stacking and hydrogen bond interactions in the active site of the enzyme crucial for the stability of the ligand–enzyme complex.

The rapid expansion of urban areas and the increasing demand for water resources necessitate substantial investments in technologies that enable the reuse of municipal wastewater for various purposes. Nonetheless, numerous challenges remain, particularly regarding disinfection by-products (DBPs), especially carcinogenic compounds such as N-nitrosamines (NTRs). To tackle the ongoing issues associated with reverse osmosis (RO) membranes, this study investigated the rejection of NTRs across a range of commercially available RO membranes. In addition, the research aimed to improve rejection rates by integrating molecular plugs into the nanopores of the polyamide (PA) layer. Hexylamine (HEX) and hexamethylenediamine (HDMA), both linear chain amines, have proven to be effective as molecular plugs for enhancing the removal of NTRs. Given the environmental and human health concerns associated with linear amines, the study also aimed to assess the feasibility of diamine molecules as potential alternatives. The application of molecular plugs led to changes in pore size distribution (PSD) and effective pore number, resulting in a decrease in membrane permeability (from 5 to 33%), while maintaining levels suitable for RO processes. HEX and HDMA exhibited a positive effect on NTR rejection with ACM1, ACM5 and BW30LE membranes. In particular, NDMA rejection, the smallest molecule of the tested NTRs, with ACM1 was improved by 65.5% and 70.6% after treatment with HEX and HDMA, respectively.