A quantitative structure-activity relationship study of antifungal analogues of 3,4-substituted 5-((1H-1, 2, 4-triazol-1-yl)methyl)-4H-1,2,4-triazole

Abstract

A quantitative structure-activity relationship study of antifungal analogues of 3,4-substituted 5-((1H-1, 2, 4-triazol-1-yl)methyl)-4H-1,2,4-triazole Abstract A series of 5-((1H-1, 2, 4-triazol-1-yl)methyl)-4H-1,2,4-triazole derivatives were prepared and evaluated for their antifungal activities. Quantitative structureactivity relationship studies were performed on these compounds using physicochemical parameters as independent parameters and antifungal activity as a dependent parameter, where antifungal activity correlated best (correlation coefficient r [ 0.8) with physicochemical parameters (Hammett's constants r p , F) and van der Waals volume V 1 . Results are interpreted on the basis of multiple regression and cross-validation methodology. Furthermore, the domain of applicability which indicates the area of reliable predictions is defined.

Modified organophosphorus fire retardant with low toxicity/high flame retardancy using the pharmacophore model associated with Mamdani fuzzy inference approach

“…Their functional characteristics and eco-friendliness were also studied. pharmacophore model) were closely related to the physicochemical properties of organic compounds [31]. Therefore, in this study, the spatial and geometric information presented by the characteristic elements of the pharmacophore model was visually represented as three-dimensional graphics.…”

Interplay of thermochemistry and Structural Chemistry, the journal (volume 19, 2008) and the discipline

“…In the following paper, Xu et al [306] prepared a series of 5-((1H-1,2,4-triazol-1-yl)methyl)-4H-1,2,4-triazole derivatives. The authors used quantitative structureactivity relationship studies to investigate the relationship between the structure of these compounds and their antifungal activity [307].…”