Abstract
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.
Highlights
Wood, an extremely common and multi-purpose material, is susceptible to corrosion and degradation by fungal rot [1]
Models,with twosatisfactory new cinnamaldehyde activity against two wood-decaying fungi were against designed and tested, which could useddesigned to validate derivatives with satisfactory antifungal activity two wood-decaying fungibewere and the predictability of the tested, which could be used to validate the predictability of the quantitative structure activity relationship (QSAR) models
In the linear fitting of the predicted and experimental values of last compounds, the correlation coefficients were 0.804 and 0.984, respectively. These results demonstrated that the optimal QSAR models had good predictability [14]
Summary
An extremely common and multi-purpose material, is susceptible to corrosion and degradation by fungal rot [1]. The aforementioned antimicrobial capability is largely due to an aldehyde group conjugated with a benzene ring in cinnamaldehyde’s structure [9,10] This aldehyde group is a nucleophilic group that is absorbed by the hydrophilic group on the surfaces of bacteria and, once across the cell wall, begins a process of inhibition and sterilization by destroying the bacteria’s polysaccharide structure. Established andQSAR those models a basic theoretical frameprovided work for a the application of cinnamaldehyde as a wood preservative. QSAR models, two According new cinnamaldehyde derivatives antifungal derivatives wood preservative. To the QSAR models,with twosatisfactory new cinnamaldehyde activity against two wood-decaying fungi were against designed and tested, which could useddesigned to validate derivatives with satisfactory antifungal activity two wood-decaying fungibewere and the predictability of the models. Tested, which could be used to validate the predictability of the QSAR models
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