A series of 70 new 3,3'(α,ω-dioxaalkyl)bis(1-alkylimidazolium) chlorides were synthesized. They were characterized with respect to surface active properties and antimicrobial activity against the following pathogens: Staphylococcus aureus, Enterococcus faecalis, Acinetobacter baumannii, Escherichia coli, Klebsiella pneumoniae, Enterobacter cloacae, Pseudomonas aeruginosa, Candida krusei, and Candida albicans. In this article, besides description of the synthesis, we characterize a set of features of these compounds, concerning their structure (described by the length of the dioxaalkan spacer and the length of the alkyl substituent in the aromatic ring) and surface active properties (critical micelle concentration, value of surface tension at critical micelle concentration, value of surface excess, molecular area of a single particle, and free energy of adsorption of molecule). Then, we present a SAR study for Staphylococcus aureus, as one of the most widespread pathogenic strains, conducted with the help of the Dominance-based Rough Set Approach (DRSA), that involves identification of relevant features and relevant combinations of features being in strong relationship with a high antimicrobial activity of the compounds. The SAR study shows, moreover, that the antimicrobial activity is dependent on the type of substituents and their position at the chloride moiety, as well as on the surface active properties of the compounds.
The progress of antimicrobial therapy contributes to the development of strains of fungi resistant to antimicrobial drugs. Since cationic surfactants have been described as good antifungals, we present a SAR study of a novel homologous series of 140 bis-quaternary imidazolium chlorides and analyze them with respect to their biological activity against Candida albicans as one of the major opportunistic pathogens causing a wide spectrum of diseases in human beings. We characterize a set of features of these compounds, concerning their structure, molecular descriptors, and surface active properties. SAR study was conducted with the help of the Dominance-Based Rough Set Approach (DRSA), which involves identification of relevant features and relevant combinations of features being in strong relationship with a high antifungal activity of the compounds. The SAR study shows, moreover, that the antifungal activity is dependent on the type of substituents and their position at the chloride moiety, as well as on the surface active properties of the compounds. We also show that molecular descriptors MlogP, HOMO-LUMO gap, total structure connectivity index, and Wiener index may be useful in prediction of antifungal activity of new chemical compounds.
(1) Background: An aerogenic way is one of main rout of spreading microorganisms (including antibiotic resistant), that cause healthcare-associated infections. The source of microorganisms in the air can be patients, personnel, visitors, outdoor air, hospital surfaces and equipment, and even sink drains. (2) Methods: The standardized suspensions (0.5 McFarland) of the examined strains (Enterococcus spp., Clostridioides difficile, Staphylococcus aureus) were nebulized in sterile chamber. Then the Induct 750 (ActivTek) device, generating RCI (radiant catalytic ionization) phenomenon, was used for 20 min. Next, the number of bacteria in the air was calculated using collision method. The percentage of reduction coefficient (R) was calculated. (3) Results: In case of enterococci, the R value was >90% and there are no statistically significant differences among tested strains. For C. difficile strains the R value range from 64–95%. The R value calculated for hypervirulent, antibiotic resistant CDI PCR 27 strain was statistically significantly lower than for other examined strains. For S. aureus non-MRSA the R value was 99.87% and for S. aurues MRSA the R value was 95.61%. (4) Conclusions: The obtained results indicate that the use of RCI may contribute to reducing the occurrence of dangerous pathogens in the air, and perhaps transmission and persistence in the hospital buildings environment.
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