Hodyna D. QSAR prediction and evaluation of antimicrobial activity of imidazolium salts

А series of imidazolium salts as promising biocides with a broad-spectrum of antimicrobial activity. The creation of predictive QSAR models of imidazolium salts antimicrobial activity as an effective broad-spectrum biocide, the experimental study of their antibacterial and antifungal properties, the determination of acute toxicity of the studied compounds and the effective ways to reduce it. The construction of QSAR models was performed using the methods of Random Forest (WEKA-RF), Associative Neural Network (ASNN) and k-Nearest neighbors (k-NN) due to OCHEM online platform. The antimicrobial activity of the studied compounds was evaluated by disk diffusion method in order to measure the diameters of the inhibition zones of microbial growth. The acute toxicity tests of the compounds towards the aquatic organism zebrafish (Danio rerio) were evaluated by the index of the lethal dose, the LD50. The prediction of antimicrobial properties of imidazolium salts against bacterial cultures (B.subtilis, Ps.aeruginosa, E.coli, S.aureus) and the fungal culture (C.albicans) is presented. Based on QSAR prediction and experimental studies the correlation between the level of antimicrobial activity of the studied imidazolium salts and their chemical structural characteristics was established. The acute toxicity of imidazolium salts and the way to reduce it by complex formation of studied compounds with a cyclic oligosaccharide b-cyclodextrin was for the first time identified. The results of this work are implemented in the educational process and scientific research work of the Department of Biomedical Engineering of NTUU "KPI". The sphere of application is bioorganic chemistry.