title: Microwave assistant one pot synthesis, crystal structure, antifungal activities and 3D-QSAR of novel 1,2,4-triazolo[4,3-a]pyridines.
abstract: A series of novel 1,2,4-triazolo[4,3-a]pyridines were synthesized, and their structures were characterized by (1) H NMR, MS, elemental analysis, and single-crystal X-ray diffraction analysis. The antifungal activities were evaluated. The antifungal activity results indicated that the compound 2b, 2g, 2p, and 2i exhibited good activities. The activity of compound 2b, 2g, 2p, and 2i can compare with the commercial pesticide. The 3D-QSAR model was developed using CoMFA method. Both the steric and electronic field distributions of CoMFA are in good agreement in this work and will be very helpful in designing a new set of analogues.
authors.affiliation: College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou, 310014, China.
authors.forename: Xing-Hai
authors.initials: XH
authors.lastname: Liu
authors.forename: Zhao-Hui
authors.initials: ZH
authors.lastname: Sun
authors.forename: Ming-Yan
authors.initials: MY
authors.lastname: Yang
authors.forename: Cheng-Xia
authors.initials: CX
authors.lastname: Tan
authors.forename: Jian-Quan
authors.initials: JQ
authors.lastname: Weng
authors.forename: Yong-Gang
authors.initials: YG
authors.lastname: Zhang
authors.forename: Yi
authors.initials: Y
authors.lastname: Ma
mesh_terms: D000935:Antifungal Agents / Q000138:chemical synthesis* / Q000494:pharmacology; D001232:Aspergillus fumigatus / Q000187:drug effects; D002176:Candida albicans / Q000187:drug effects; D018360:Crystallography, X-Ray; D005670:Fusarium / Q000187:drug effects; D008872:Microwaves; D008968:Molecular Conformation; D011725:Pyridines / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship; D014230:Triazoles / Q000737:chemistry*
chemical_list: D000935:Antifungal Agents; D011725:Pyridines; D014230:Triazoles; C045575:1,2,4-triazole
keywords: 1,2,4-triazolo[4,3-a]pyridine; 3D-QSAR; Microwave assistant synthesis; antifungal activities