Design, synthesis and molecular docking studies of novel triazole as antifungal agent

In order to meet the urgent need for novel antifungal agents with improved activity and broader spectrum, a series of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-[(4-substituted trifluoromethyl phenyl)-piperazin-1-yl]-propan-2-ols were designed, synthesized and evaluated as antifungal agents. The MIC80 values indicate that the compounds 7a–7q, 8a–8d showed higher antifungal activities against Candida albicans than 5a–5i, 6a–6j. Moreover, the molecular model for the binding between compound 5a, 7a and the active site of CACYP51 was provided based on the computational docking results, and the structure–activity relationship was analyzed.

Graphical abstractA series of novel triazole derivatives were designed and synthesized. The binding mode was clarified by molecular docking.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► A series of novel triazoles were designed, synthesized and evaluated as antifungal agents. ► Some compounds showed higher activities against C. albicans than fluconazole. ► The molecular binding model between compound 5a, 7a and the active site of CACYP51 was provided.