Molecular docking, design, synthesis and antifungal activity study of novel triazole derivatives containing the 1,2,3-triazole group

Abstract

A series of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-[N-propyl-N-((1-substituted-1H-1,2,3-triazol-4-yl)methyl)amino]-2-propanols which are analogues of fluconazole, have been designed and synthesized on the basis of computational docking experiments to the active site of the cytochrome P450 14α-demethylase (CYP51). Their structures were characterized by ¹H NMR, ¹³C NMR and HR ESI MS. The MIC₈₀ values indicate that the target compounds 1a–o showed higher activities against nearly all the fungi tested to some extent except against A. fum. and T. rub. All of the target compounds exhibited higher activities against C. alb. SC5314 and C. alb. Y0109 than all of the six positive controls.