title: Design, Synthesis and Antifungal Activity of Novel Benzofuran-Triazole Hybrids.
abstract: A series of novel benzofuran-triazole hybrids was designed and synthesized by click chemistry, and their structures were characterized by HRMS, FTIR and NMR. The in vitro antifungal activity of target compounds was evaluated using the microdilution broth method against five strains of pathogenic fungi. The result indicated that the target compounds exhibited moderate to satisfactory activity. Furthermore, molecular docking was performed to investigate the binding affinities and interaction modes between the target compound and N-myristoyltransferase. Based on the results, preliminary structure activity relationships (SARs) were summarized to serve as a foundation for further investigation.
authors.affiliation: Key Laboratory of Structure-Based Drugs Design &amp; Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, China. llzz_666@126.com.
authors.forename: Zhen
authors.initials: Z
authors.lastname: Liang
authors.affiliation: Key Laboratory of Structure-Based Drugs Design &amp; Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, China. xuhanglg2@126.com.
authors.forename: Hang
authors.initials: H
authors.lastname: Xu
authors.affiliation: Key Laboratory of Structure-Based Drugs Design &amp; Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, China. tianye870918@126.com.
authors.forename: Ye
authors.initials: Y
authors.lastname: Tian
authors.affiliation: Key Laboratory of Structure-Based Drugs Design &amp; Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, China. guomengbi@hotmail.com.
authors.forename: Mengbi
authors.initials: M
authors.lastname: Guo
authors.affiliation: School of Life Sciences and Biopharmaceutics, Shenyang Pharmaceutical University, Shenyang 110016, China. suxin1966@163.com.
authors.forename: Xin
authors.initials: X
authors.lastname: Su
authors.affiliation: Key Laboratory of Structure-Based Drugs Design &amp; Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, China. gc_66888@163.com.
authors.forename: Chun
authors.initials: C
authors.lastname: Guo
mesh_terms: D001572:Benzofurans / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D057930:Click Chemistry; D015195:Drug Design; D005658:Fungi / Q000187:drug effects* / Q000472:pathogenicity; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D014230:Triazoles / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D001572:Benzofurans; D014230:Triazoles; C105430:benzofuran
keywords: 1,2,3-triazole; N-myristoyltransferase; antifungal activity; benzofuran; click chemistry; molecule hybrid