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

Cinnamaldehyde-amino acids Schiff base (CAAS) is a new class of safe, bioactive compounds which could be developed as potential anti-fungal agents for fungal infections. In order to design new cinnamaldehyde-amino acid Schiff base compounds with highly bioactivity, the quantitative structure activity relationship (QSAR) for CAAS compounds against Aspergillus niger (A. niger) and Penicillium citrinum(P. citrinum) were analyzed. 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 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 test proved that both of them have great bioactivity against the selected fungi.

肉桂醛-氨基酸席夫碱（Cinnamaldehyde-amino acids 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剂。为设计具有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）和桔青霉（Penicillium citrinum, P. citrinum）的CAAS类化合物开展了定量构效关系（quantitative structure activity relationship, QSAR）分析。构建并验证了对应的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，抗真菌活性实验证实二者对所选受试真菌均表现出优异的生物活性。