Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling

Frontiers in Chemistry

Mahboubeh Ghahremani¹  Morteza Mehrdad²  Davood Gheidari² 

[1] Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX, United States;Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran;

关键词: Candida albicans;    QSAR;    biological activity;    MLR;    benzimidazoles;   

DOI  :  10.3389/fchem.2021.774416

来源: DOAJ

【 摘 要 】

Candida albicans is a pathogenic opportunistic yeast found in the human gut flora. It may also live outside of the human body, causing diseases ranging from minor to deadly. Candida albicans begins as a budding yeast that can become hyphae in response to a variety of environmental or biological triggers. The hyphae form is responsible for the development of multidrug resistant biofilms, despite the fact that both forms have been associated to virulence Here, we have proposed a linear and SPA-linear quantitative structure activity relationship (QSAR) modeling and prediction of Candida albicans inhibitors. A data set that consisted of 60 derivatives of benzoxazoles, benzimidazoles, oxazolo (4, 5-b) pyridines have been used. In this study, that after applying the leverage analysis method to detect outliers’ molecules, the total number of these compounds reached 55. SPA-MLR model shows superiority over the multiple linear regressions (MLR) by accounting 90% of the Q2 of anti-fungus derivatives ‘activity. This paper focuses on investigating the role of SPA-MLR in developing model. The accuracy of SPA-MLR model was illustrated using leave-one-out (LOO). The mean effect of descriptors and sensitivity analysis show that RDF090u is the most important parameter affecting the as behavior of the inhibitors of Candida albicans.

【 授权许可】

Unknown