Data from: Design of cinnamaldehyde amino acid Schiff base compounds based on the quantitative structure–activity relationship

Cinnamaldehyde 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.

肉桂醛氨基酸席夫碱（Cinnamaldehyde amino acid Schiff base, CAAS）是一类新型安全的生物活性化合物，有望开发为治疗真菌感染的潜在抗真菌制剂。为设计具备高生物活性的新型肉桂醛氨基酸席夫碱类化合物，本研究针对黑曲霉（Aspergillus niger, A. niger）与桔青霉（Penicillium citrinum, P. citrinum）的CAAS类化合物的抗真菌活性，开展了定量构效关系（quantitative structure–activity relationships, QSAR）分析。研究构建并验证了两款QSAR模型（针对黑曲霉的R²=0.9346，针对桔青霉的R²=0.9590）。模型结果表明，分子极性与最大原子轨道电子布居数对该类化合物的抗真菌活性具有显著影响。基于最优QSAR模型，本研究设计并合成了两种新型化合物，抗真菌活性测试证实，二者对上述目标真菌均展现出优异的生物活性。