Abstract
Considering the increasing incidence of fungal infections, in silico research of selected thiosemicarbazides, 1,2,4-triazoles and 1,3,4-thiadiazoles exhibiting varied biological activity against the Candida albicans fungi has been conducted in relation to this paper. The determined molecular descriptors for all 30 examined compounds and the published microbiological research served as the basis for obtaining multilinear QSAR models describing the relationship between biological activity against the Candida albicans ATCC 30028 and Candida albicans clinical isolate 26 fungi and the structure of examined compounds. The Leave-One-Out Cross Validation method was used to verify obtained models. The obtained Quantitative Structure-Activity Relationships are characterized by high determination coefficients and good prediction power. Additionally, the results of cluster analysis of compounds on the basis of their physicochemical parameters have also been presented.
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Filipowska, A., Jóźwiak, M. (2019). Analysis of the Influence of Selected Thiosemicarbazides, 1,2,4-Triazoles and 1,3,4-Thiadiazoles’ Structure on Their Microbiological Activity Against Candida Albicans ATCC30028 and Candida Albicans Clinical Isolate 26. In: Tkacz, E., Gzik, M., Paszenda, Z., Piętka, E. (eds) Innovations in Biomedical Engineering. IBE 2018. Advances in Intelligent Systems and Computing, vol 925. Springer, Cham. https://doi.org/10.1007/978-3-030-15472-1_17
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