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Synthesis and QSAR studies on 1-[(5-substituted-1,3,4-thiadiazol-2-yl)methyl]-1H-1,2,4-triazole as antifungal agents
Yu Guan-Ping; Bi Wen-Zhao; Si Guo-Dong; Yang Ya-Xun; Aisa Haji Akber; Xu Liang-Zhong
2009
发表期刊STRUCTURAL CHEMISTRY
ISSN1040-0400
卷号20期号:4页码:569-576
摘要A series of 1-(1,3,4-thiadiazol-2-yl)methyl-1H-1,2,4-triazole derivatives were prepared and evaluated for their antifungal activities. The chemical structures of these compounds were determined by means of elemental analyses, (1)H NMR, and X-ray crystallography. Quantitative structure-activity relationship (QSAR) studies were performed on these compounds using physicochemical parameters as independent parameters and antifungal activity as a dependent parameter, where antifungal activity correlated best (r > 0.9) with hydrophobic parameters (pi) and indicator (H). Moreover, the results are interpreted on the basis of a multiple regression model. The model has been internally and externally validated. Furthermore, the domain of applicability which indicates the area of reliable predictions is defined.
关键词Antifungal Triazole Quantitative Structure-activity Relationship (Qsar) Cross-validation
学科领域Chemistry ; Crystallography
DOI10.1007/s11224-008-9404-x
收录类别SCI
WOS记录号WOS:000267593400005
引用统计
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/1881
专题资源化学研究室
作者单位Qingdao Univ Sci & Technol, Coll Chem & Mol Engn, Qingdao 266042, Peoples R China;Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China;Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
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Yu Guan-Ping,Bi Wen-Zhao,Si Guo-Dong,et al. Synthesis and QSAR studies on 1-[(5-substituted-1,3,4-thiadiazol-2-yl)methyl]-1H-1,2,4-triazole as antifungal agents[J]. STRUCTURAL CHEMISTRY,2009,20(4):569-576.
APA Yu Guan-Ping,Bi Wen-Zhao,Si Guo-Dong,Yang Ya-Xun,Aisa Haji Akber,&Xu Liang-Zhong.(2009).Synthesis and QSAR studies on 1-[(5-substituted-1,3,4-thiadiazol-2-yl)methyl]-1H-1,2,4-triazole as antifungal agents.STRUCTURAL CHEMISTRY,20(4),569-576.
MLA Yu Guan-Ping,et al."Synthesis and QSAR studies on 1-[(5-substituted-1,3,4-thiadiazol-2-yl)methyl]-1H-1,2,4-triazole as antifungal agents".STRUCTURAL CHEMISTRY 20.4(2009):569-576.
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