Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety

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 analyse...

Full description

Bibliographic Details
Main Authors:	Guo-Xiang Sun, Ming-Yan Yang, Yan-Xia Shi, Zhao-Hui Sun, Xing-Hai Liu, Hong-Ke Wu, Bao-Ju Li, Yong-Gang Zhang
Format:	Article
Language:	English
Published:	MDPI AG 2014-05-01
Series:	International Journal of Molecular Sciences
Subjects:	1,2,4-triazole pyridine synthesis fungicidal activity thioether theoretical calculations
Online Access:	http://www.mdpi.com/1422-0067/15/5/8075

id	doaj-9e59af6021364e59b2f5368eb07dfefc
record_format	Article
spelling	doaj-9e59af6021364e59b2f5368eb07dfefc2020-11-24T23:40:55ZengMDPI AGInternational Journal of Molecular Sciences1422-00672014-05-011558075809010.3390/ijms15058075ijms15058075Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine MoietyGuo-Xiang Sun0Ming-Yan Yang1Yan-Xia Shi2Zhao-Hui Sun3Xing-Hai Liu4Hong-Ke Wu5Bao-Ju Li6Yong-Gang Zhang7School of Chemical and Biological Engineering, Yancheng Institute of Technology, Yancheng 224051, ChinaCollege of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, ChinaInstitute of Vegetables and Flowers, Chinese Academy of Agricultural Sciences, Beijing 100014, ChinaCollege of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, ChinaCollege of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, ChinaSchool of Chemical and Biological Engineering, Yancheng Institute of Technology, Yancheng 224051, ChinaInstitute of Vegetables and Flowers, Chinese Academy of Agricultural Sciences, Beijing 100014, ChinaBiology Institute of Shandong Academy of Science, Jinan 250014, ChinaIn 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.http://www.mdpi.com/1422-0067/15/5/80751,2,4-triazolepyridinesynthesisfungicidal activitythioethertheoretical calculations
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Guo-Xiang Sun Ming-Yan Yang Yan-Xia Shi Zhao-Hui Sun Xing-Hai Liu Hong-Ke Wu Bao-Ju Li Yong-Gang Zhang
spellingShingle	Guo-Xiang Sun Ming-Yan Yang Yan-Xia Shi Zhao-Hui Sun Xing-Hai Liu Hong-Ke Wu Bao-Ju Li Yong-Gang Zhang Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety International Journal of Molecular Sciences 1,2,4-triazole pyridine synthesis fungicidal activity thioether theoretical calculations
author_facet	Guo-Xiang Sun Ming-Yan Yang Yan-Xia Shi Zhao-Hui Sun Xing-Hai Liu Hong-Ke Wu Bao-Ju Li Yong-Gang Zhang
author_sort	Guo-Xiang Sun
title	Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety
title_short	Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety
title_full	Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety
title_fullStr	Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety
title_full_unstemmed	Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety
title_sort	microwave assistant synthesis, antifungal activity and dft theoretical study of some novel 1,2,4-triazole derivatives containing pyridine moiety
publisher	MDPI AG
series	International Journal of Molecular Sciences
issn	1422-0067
publishDate	2014-05-01
description	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.
topic	1,2,4-triazole pyridine synthesis fungicidal activity thioether theoretical calculations
url	http://www.mdpi.com/1422-0067/15/5/8075
work_keys_str_mv	AT guoxiangsun microwaveassistantsynthesisantifungalactivityanddfttheoreticalstudyofsomenovel124triazolederivativescontainingpyridinemoiety AT mingyanyang microwaveassistantsynthesisantifungalactivityanddfttheoreticalstudyofsomenovel124triazolederivativescontainingpyridinemoiety AT yanxiashi microwaveassistantsynthesisantifungalactivityanddfttheoreticalstudyofsomenovel124triazolederivativescontainingpyridinemoiety AT zhaohuisun microwaveassistantsynthesisantifungalactivityanddfttheoreticalstudyofsomenovel124triazolederivativescontainingpyridinemoiety AT xinghailiu microwaveassistantsynthesisantifungalactivityanddfttheoreticalstudyofsomenovel124triazolederivativescontainingpyridinemoiety AT hongkewu microwaveassistantsynthesisantifungalactivityanddfttheoreticalstudyofsomenovel124triazolederivativescontainingpyridinemoiety AT baojuli microwaveassistantsynthesisantifungalactivityanddfttheoreticalstudyofsomenovel124triazolederivativescontainingpyridinemoiety AT yonggangzhang microwaveassistantsynthesisantifungalactivityanddfttheoreticalstudyofsomenovel124triazolederivativescontainingpyridinemoiety
_version_	1725508735316525056

Microwave Assistant Synthesis, Antifungal Activity and DFT Theoretical Study of Some Novel 1,2,4-Triazole Derivatives Containing Pyridine Moiety

Similar Items