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Design of cinnamaldehyde amino acid Schiff base compounds based on the quantitative structure–activity relationshipAuthor(s): Hui Wang; Mingyue Jiang; Shujun Li; Chung-Yun Hse; Chunde Jin; Fangli Sun; Zhuo Li
Source: Royal Society Open Science
Publication Series: Scientific Journal (JRNL)
Station: Southern Research Station
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DescriptionCinnamaldehyde amino acid Schiff base (CAAS) is a new class of safe, bioactive compounds which could be developed as potential antifungal agents for fungal infections. To design new cinnamaldehyde amino acid Schiff base compounds with high bioactivity, the quantitative structure–activity relationships (QSARs) for CAAS compounds against Aspergillus niger (A. niger) and Penicillium citrinum (P. citrinum) were analysed. The QSAR models (R2 =0.9346 for A. niger, R2 =0.9590 for P. citrinum,) were constructed and validated. The models indicated that the molecular polarity and the Max atomic orbital electronic population had a significant effect on antifungal activity. Based on the best QSAR models, two new compounds were designed and synthesized. Antifungal activity tests proved that both of them have great bioactivity against the selected fungi.
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CitationWang, Hui; Jiang, Mingyue; Li, Shujun; Hse, Chung-Yun; Jin, Chunde; Sun, Fangli; Li, Zhuo. 2017. Design of cinnamaldehyde amino acid Schiff base compounds based on the quantitative structure–activity relationship. Royal Society Open Science. 4(9): 170516. https://doi.org/10.1098/rsos.170516.
Keywordscinnamaldehyde, quantitative structure–activity relationship, Schiff base, antifungal activity
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