Imidazolium Ionic Liquids as Potential Anti-Candida Inhibitors: QSAR Modeling and Experimental Studies was written by Hodyna, Diana;Kovalishyn, Vasyl;Rogalsky, Sergiy;Blagodatnyi, Volodymyr;Metelytsia, Larisa. And the article was included in Current Drug Discovery Technologies in 2016.Recommanded Product: 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide This article mentions the following:
Quant. structure-activity relationships (QSAR) of imidazolium ionic liquids (ILs) as inhibitors of C. albicans collection strains (IOA-109, KCTC 1940, ATCC 10231) have been studied. Predictive QSAR models were built using different descriptor sets for a set of 88 ionic liquids with known min. inhibitory concentrations (MIC) against C. albicans. We applied the state-of-the-art QSAR methodologies such as WEKA Random Forest (RF) as a binary classifier, Associative Neural Networks (ASNN) and k-Nearest Neighbors (k-NN) to build continuum non-linear regression models. The obtained models were validated using a 5-fold cross-validation approach and resulted in the prediction accuracies of 80% ± 5.0 for the classification models and q2 = 0.73-0.87 for the non-linear regression models. Biol. testing of newly synthesized 1,3-dialkylimidazolium ionic liquids with predicted activity was performed by disco-diffusion method against C. albicans ATCC 10231 M885 strain and clin. isolates C. albicans, C. krusei and C. glabrata strains. The high percentage of coincidence between the QSAR predictions and the exptl. results confirmed the high predictive power of the developed QSAR models within the applicability domain of new imidazolium ionic liquids In the experiment, the researchers used many compounds, for example, 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5Recommanded Product: 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide).
3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. Imidazole also acts as a microtubule destabilizing agents and inhibits topoisomerase and Cytochrome P450 Family 26 Subfamily A Member 1 (CYP26A1) enzymes.Recommanded Product: 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem