基于定量构效关系的肉桂醛氨基酸席夫碱化合物设计
Design of cinnamaldehyde amino acid Schiff base compounds based on the quantitative structure-activity relationship.
作者信息
Wang Hui, Jiang Mingyue, Li Shujun, Hse Chung-Yun, Jin Chunde, Sun Fangli, Li Zhuo
机构信息
Key Laboratory of Bio-Based Material Science and Technology of the Ministry of Education, Northeast Forestry University, Harbin 150040, People's Republic of China.
Southern Research Station, USDA Forest Service, Pineville, LA 71360, USA.
出版信息
R Soc Open Sci. 2017 Sep 6;4(9):170516. doi: 10.1098/rsos.170516. eCollection 2017 Sep.
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 () and were analysed. The QSAR models ( = 0.9346 for , = 0.9590 for ) 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（CAAS）是一类新型的安全生物活性化合物，可开发为治疗真菌感染的潜在抗真菌剂。为了设计具有高生物活性的新型肉桂醛氨基酸席夫碱化合物，分析了CAAS化合物对（）和的定量构效关系（QSAR）。构建并验证了QSAR模型（对于为=0.9346，对于为=0.9590）。模型表明分子极性和最大原子轨道电子布居对抗真菌活性有显著影响。基于最佳QSAR模型，设计并合成了两种新化合物。抗真菌活性测试证明它们对所选真菌均具有很强的生物活性。
Zotero 插件