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.