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.Hui Wang, Mingyue Jiang, Shujun Li, CY Hse , CD Jin, FL Sun and Z Li.-figures and tables-ESMThe supplementary file for manuscript RSOS-170516.R1 entitled "Design of cinnamaldehyde amino acids Schiff base compounds based on the quantitative structure activity relationship" contained original data used in this research: The diameter of antifungal inhibition zone of all compounds against two tested fungi, Experimental lgAR versus Calculated lgAR according to the best QSAR model, Grouping results for validation of QSAR model, The validation results of best QSAR models, The synthesis method of new designed compounds, The IR, 1H NMR and MS spectra of two designed compounds.Hui Wang, Mingyue Jiang, Shujun Li, CY Hse, CD Jin, FL Sun and Z Li.-figures and tables-ESM.doc