title: Microwave assisted synthesis, antifungal activity and DFT theoretical study of some novel 1,2,4-triazole derivatives containing the 1,2,3-thiadiazole moiety.
abstract: In order to investigate the biological activity of 1,2,4-triazole compounds, seventeen novel 1,2,4-triazole derivatives containing 1,2,3-thiadiazole moieties were synthesized by multi-step reactions under microwave assisted conditions. The structures were characterized by 1H-NMR, 13C-NMR, MS and elemental analyses. The target compounds were evaluated for their in vivo fungicidal activities against Corynespora cassiicola, Pseudomonas syringae pv. Lachrymans, and Pseudoperonospora cubensis, and the results indicated that some of the title compounds displayed good fungicidal activities. Theoretical calculations on the title compounds were carried out at the B3LYP/6-31G (d,p). level. The full geometry optimization was carried out using the 6-31G(d,p) basis set, and the frontier orbital energy, atomic net charges were discussed, and the structure-activity relationships were also studied.
authors.affiliation: College of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou 310015, Zhejiang, China. xhliu@zjut.edu.cn.
authors.forename: Na-Bo
authors.initials: NB
authors.lastname: Sun
authors.forename: Jian-Qun
authors.initials: JQ
authors.lastname: Fu
authors.forename: Jian-Quan
authors.initials: JQ
authors.lastname: Weng
authors.forename: Jian-Zhong
authors.initials: JZ
authors.lastname: Jin
authors.forename: Cheng-Xia
authors.initials: CX
authors.lastname: Tan
authors.forename: Xing-Hai
authors.initials: XH
authors.lastname: Liu
mesh_terms: D000900:Anti-Bacterial Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D000935:Antifungal Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D001203:Ascomycota / Q000187:drug effects; D008826:Microbial Sensitivity Tests; D008872:Microwaves; D008956:Models, Chemical; D009868:Oomycetes / Q000187:drug effects; D044224:Pseudomonas syringae / Q000187:drug effects; D011789:Quantum Theory; D013329:Structure-Activity Relationship; D013830:Thiadiazoles / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology
chemical_list: D000900:Anti-Bacterial Agents; D000935:Antifungal Agents; D013830:Thiadiazoles