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

Author:

Wang Hui12,Jiang Mingyue1,Li Shujun1ORCID,Hse Chung-Yun2,Jin Chunde3,Sun Fangli3,Li Zhuo1

Affiliation:

1. Key Laboratory of Bio-Based Material Science and Technology of the Ministry of Education, Northeast Forestry University, Harbin 150040, People's Republic of China

2. Southern Research Station, USDA Forest Service, Pineville, LA 71360, USA

3. Key Laboratory of Wood Science and Technology, Zhejiang Agriculture and Forestry University, Zhejiang 311300, People's Republic of China

Abstract

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 ( R 2  = 0.9346 for A. niger , R 2  = 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.

Funder

Fundamental Research Funds for the Central Universities

Zhejiang Key Level 1

Publisher

The Royal Society

Subject

Multidisciplinary

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