Guan, Zhongjun published the artcileSynthesis, molecular docking, and biological evaluation of novel triazole derivatives as antifungal agents, Quality Control of 86386-77-8, the publication is Chemical Biology & Drug Design (2010), 76(6), 496-504, database is CAplus and MEDLINE.
Twenty-eight novel triazoles I (R = 2-FC6H4, 4-BrC6H4, 3-BrC6H4, etc.) and II [4-(MeOSO2)C6H4, 4-(EtOSO2)C6H4, 4-(i-PrOSO2)C6H4, etc.] have been synthesized for structure-activity relationship studies as antifungal agents. The compounds were designed based on the structure of fluconazole and mol. modeling of the active site of the cytochrome P 450 14α-demethylase (CYP51). All of them are reported for the first time. Their chem. structures are characterized by 1H NMR, 13C NMR, LC-MS, and elemental anal. The antifungal activities have been evaluated in vitro by measuring the minimal inhibitory concentrations Compounds I exhibited higher activity against nearly all fungi tested except Aspergillus fumigatus than fluconazole. The computational mol. docking experiments indicated that the inhibition of CYP51 involves a coordination bond with iron of the heme group, a hydrophilic H-bonding region, a hydrophobic region, and a narrow hydrophobic binding cleft.
Chemical Biology & Drug Design published new progress about 86386-77-8. 86386-77-8 belongs to triazoles, auxiliary class Epoxides,Triazole,Fluoride,Salt,Sulfonic acid,Benzene, name is 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, and the molecular formula is C12H13F2N3O4S, Quality Control of 86386-77-8.
Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics