Synthesis and QSAR studies on 1-[(5-substituted-1,3,4-thiadiazol-2-yl)methyl]-1H-1,2,4-triazole as antifungal agents |
| |
Authors: | Guan-Ping Yu Wen-Zhao Bi Guo-Dong Si Ya-Xun Yang Haji Akber Aisa Liang-Zhong Xu |
| |
Institution: | (1) College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China;(2) Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi, 830011, China;(3) Graduate School of the Chinese Academy of Sciences, Beijing, 100039, China |
| |
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. |
| |
Keywords: | Antifungal Triazole Quantitative structure– activity relationship (QSAR) Cross-validation |
本文献已被 SpringerLink 等数据库收录! |
|