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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

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Abstract

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, 1H 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 (π) 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.

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Authors and Affiliations

  1. College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China

    Wen-Zhao Bi, Guo-Dong Si, Ya-Xun Yang & Liang-Zhong Xu

  2. Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi, 830011, China

    Guan-Ping Yu & Haji Akber Aisa

  3. Graduate School of the Chinese Academy of Sciences, Beijing, 100039, China

    Guan-Ping Yu

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  1. Guan-Ping Yu
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  2. Wen-Zhao Bi
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  3. Guo-Dong Si
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Correspondence to Liang-Zhong Xu.

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Yu, GP., Bi, WZ., Si, GD. 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. Struct Chem 20, 569–576 (2009). https://doi.org/10.1007/s11224-008-9404-x

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  • DOI: https://doi.org/10.1007/s11224-008-9404-x

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