Quantitative Structure Activity Relationship of Cinnamaldehyde Compounds against Wood-Decaying Fungi

• Main Authors: Dongmei Yang, Hui Wang, Haijian Yuan, Shujun Li
• Format: Article
• Language: English
• Published: MDPI AG 2016-11-01
• Series: Molecules
• Subjects: cinnamaldehyde; derivatives; QSAR models; design; wood-decaying fungi
• Online Access: http://www.mdpi.com/1420-3049/21/11/1563

Cinnamaldehyde, of the genius Cinnamomum, is a major constituent of the bark of the cinnamon tree and possesses broad-spectrum antimicrobial activity. In this study, we used best multiple linear regression (BMLR) to develop quantitative structure activity relationship (QSAR) models for cinnamaldehyde derivatives against wood-decaying fungi Trametes versicolor and Gloeophyllun trabeum. Based on the two optimal QSAR models, we then designed and synthesized two novel cinnamaldehyde compounds. The QSAR models exhibited good correlation coefficients: R2Tv = 0.910 for Trametes versicolor and R2Gt = 0.926 for Gloeophyllun trabeum. Small errors between the experimental and calculated values of two designed compounds indicated that these two QSAR models have strong predictability and stability.