Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents

doi:10.1016/j.bmc.2006.06.065

	Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents
	Wei, Qing-Li ; Zhang, Shu-Sheng ; Gao, Jun ; Li, Wei-hua ; Xu, Liang-Zhong ; Yu, Zhi-Gang
	2006-11-01
发表期刊	BIOORGANIC & MEDICINAL CHEMISTRY
ISSN	0968-0896
卷号	14 期号:21 页码:7146-7153
文章类型	Article
摘要	Eighteen novel triazole compounds containing thioamide were designed and synthesized. Their structures were confirmed by elemental analysis, H-1 NMR, IR, and MS. The title compounds exhibited certain antifungal activity. And the geometry structures of the title compounds were optimized by means of the density functional theory (DFT) method at B3LYP/6-31G* level. The quantitative structure-activity relationship (QSAR) of the title compounds was systematically investigated. A correlative equation between FA and DELH, V was well established by using the multiple linear regression (MLR). (c) 2006 Elsevier Ltd. All rights reserved.; Eighteen novel triazole compounds containing thioamide were designed and synthesized. Their structures were confirmed by elemental analysis, H-1 NMR, IR, and MS. The title compounds exhibited certain antifungal activity. And the geometry structures of the title compounds were optimized by means of the density functional theory (DFT) method at B3LYP/6-31G* level. The quantitative structure-activity relationship (QSAR) of the title compounds was systematically investigated. A correlative equation between FA and DELH, V was well established by using the multiple linear regression (MLR). (c) 2006 Elsevier Ltd. All rights reserved.
关键词	Triazole Compounds Thioamide Dft B3lyp/6-31g** Qsar Smr
学科领域	Biochemistry & Molecular Biology ; Chemistry, Medicinal ; Chemistry, Organic
DOI	10.1016/j.bmc.2006.06.065
URL	查看原文
收录类别	SCI
语种	英语
WOS记录号	WOS:000241344500007
引用统计	被引频次：69[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.qdio.ac.cn/handle/337002/5196
专题	海洋环境腐蚀与生物污损重点实验室
作者单位	1.Qingdao Univ Sci & Technol, Coll Chem & Mol Engn, Qingdao 266042, Peoples R China 2.Ocean Univ China, Coll Chem & Chem Engn, Qingdao 266033, Peoples R China 3.Chinese Acad Sci, Inst Oceanol, Qingdao 266071, Peoples R China
推荐引用方式 GB/T 7714	Wei, Qing-Li,Zhang, Shu-Sheng,Gao, Jun,et al. Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents[J]. BIOORGANIC & MEDICINAL CHEMISTRY,2006,14(21):7146-7153.
APA	Wei, Qing-Li,Zhang, Shu-Sheng,Gao, Jun,Li, Wei-hua,Xu, Liang-Zhong,&Yu, Zhi-Gang.(2006).Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents.BIOORGANIC & MEDICINAL CHEMISTRY,14(21),7146-7153.
MLA	Wei, Qing-Li,et al."Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents".BIOORGANIC & MEDICINAL CHEMISTRY 14.21(2006):7146-7153.

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