title: Synthesis, antifungal activity, and molecular docking studies of novel triazole derivatives.
abstract: In order to meet the urgent need for novel antifungal agents with improved activity and broader spectrum, a series of 3/4-[[N-alkyl-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1, 2, 4-triazole)] propylamino] benzylethyl carbonate were designed, synthesized and evaluated as antifungal agents. The MIC80 values indicate that all the compounds showed only moderate or even no antifungal activities against nearly all the tested fungal pathogens. Moreover, the interactions of the most active compounds in the drug binding site of CACYP51 were also explored with the help of docking studies.
authors.affiliation: Department of Medicinal Chemistry, Yantai University, Yantai, People's Republic of China.
authors.forename: Nan
authors.initials: N
authors.lastname: Wang
authors.forename: Xiaoyun
authors.initials: X
authors.lastname: Chai
authors.forename: Ying
authors.initials: Y
authors.lastname: Chen
authors.forename: Lei
authors.initials: L
authors.lastname: Zhang
authors.forename: Wenjuan
authors.initials: W
authors.lastname: Li
authors.forename: Yijun
authors.initials: Y
authors.lastname: Gao
authors.forename: Yi
authors.initials: Y
authors.lastname: Bi
authors.forename: Shichong
authors.initials: S
authors.lastname: Yu
authors.forename: Qingguo
authors.initials: Q
authors.lastname: Meng
mesh_terms: D000818:Animals; D000935:Antifungal Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D020134:Catalytic Domain; D015195:Drug Design; D005658:Fungi / Q000187:drug effects*; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D014230:Triazoles / Q000138:chemical synthesis* / Q000737:chemistry
chemical_list: D000935:Antifungal Agents; D014230:Triazoles