Synthesis and QSAR studies of novel triazole compounds containing thioamide as potential antifungal agents.
Eighteen novel triazole compounds containing thioamide were designed and synthesized. Their structures were confirmed by elemental analysis, (1)H 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).
Wei
Qing-Li
QL
College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, China.
Zhang
Shu-Sheng
SS
Gao
Jun
J
Li
Wei-Hua
WH
Xu
Liang-Zhong
LZ
Yu
Zhi-Gang
ZG
D000935:Antifungal Agents / Q000494:pharmacology*; D009682:Magnetic Resonance Spectroscopy; D013058:Mass Spectrometry; D008958:Models, Molecular; D015233:Models, Statistical; D021281:Quantitative Structure-Activity Relationship; D013055:Spectrophotometry, Infrared; D013854:Thioamides / Q000737:chemistry*; D014230:Triazoles / Q000737:chemistry / Q000494:pharmacology*
D000935:Antifungal Agents; D013854:Thioamides; D014230:Triazoles