title: Microwave assistant synthesis, antifungal activity and DFT theoretical study of some novel 1,2,4-triazole derivatives containing pyridine moiety.
abstract: In order to investigate the biological activity of novel 1,2,4-triazole compounds, seventeen novel 1,2,4-triazole derivatives containing pyridine moiety were synthesized under microwave assistant condition by multi-step reactions. The structures were characterized by 1H NMR, MS and elemental analyses. The target compounds were evaluated for their fungicidal activities against Stemphylium lycopersici (Enjoji) Yamamoto, Fusarium oxysporum. sp. cucumebrium, and Botrytis cinerea in vivo, and the results indicated that some of the title compounds displayed excellent fungicidal activities. Theoretical calculation of the title compound was carried out with B3LYP/6-31G (d,p). The full geometry optimization was carried out using 6-31G (d,p) basis set, and the frontier orbital energy, atomic net charges were discussed, and the structure-activity relationship was also studied.
authors.affiliation: School of Chemical and Biological Engineering, Yancheng Institute of Technology, Yancheng 224051, China. sunguoxiangyit@gmail.com.
authors.forename: Guo-Xiang
authors.initials: GX
authors.lastname: Sun
authors.affiliation: College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China. yangmingyanzjut@126.com.
authors.forename: Ming-Yan
authors.initials: MY
authors.lastname: Yang
authors.affiliation: Institute of Vegetables and Flowers, Chinese Academy of Agricultural Sciences, Beijing 100014, China. shiyanxia813@163.com.
authors.forename: Yan-Xia
authors.initials: YX
authors.lastname: Shi
authors.affiliation: College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China. esunzhaohui@126.com.
authors.forename: Zhao-Hui
authors.initials: ZH
authors.lastname: Sun
authors.affiliation: College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China. xhliu@zjut.edu.cn.
authors.forename: Xing-Hai
authors.initials: XH
authors.lastname: Liu
authors.affiliation: School of Chemical and Biological Engineering, Yancheng Institute of Technology, Yancheng 224051, China. wuhk910@gmail.com.
authors.forename: Hong-Ke
authors.initials: HK
authors.lastname: Wu
authors.affiliation: Institute of Vegetables and Flowers, Chinese Academy of Agricultural Sciences, Beijing 100014, China. libj@mail.caas.net.cn.
authors.forename: Bao-Ju
authors.initials: BJ
authors.lastname: Li
authors.affiliation: Biology Institute of Shandong Academy of Science, Jinan 250014, China. zhangyg@sdas.org.
authors.forename: Yong-Gang
authors.initials: YG
authors.lastname: Zhang
mesh_terms: D000935:Antifungal Agents / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D060326:Chemistry Techniques, Synthetic; D005658:Fungi / Q000187:drug effects; D006801:Humans; D008872:Microwaves; D008958:Models, Molecular; D009181:Mycoses / Q000188:drug therapy; D011725:Pyridines / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D014230:Triazoles / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D000935:Antifungal Agents; D011725:Pyridines; D014230:Triazoles; C045575:1,2,4-triazole; C023666:pyridine