title: Relationship between antimold activity and molecular structure of cinnamaldehyde analogues.
abstract: A quantitative structure-activity relationship (QSAR) modeling of the antimold activity of cinnamaldehyde analogues against of Aspergillus niger and Paecilomyces variotii was presented. The molecular descriptors of cinnamaldehyde analogues were calculated by the CODESSA program, and these descriptors were selected by best multi-linear regression method (BMLR). Satisfactory multilinear regression models of Aspergillus niger and Paecilomyces variotii were obtained with R(2)=0.9099 and 0.9444, respectively. The models were also satisfactorily validated using internal validation and leave one out validation. The QSAR models provide the guidance for further synthetic work.
authors: Key Laboratory of Bio-based Material Science and Technology of Ministry of Education, Northeast Forestry University, 26 Hexing Road, Harbin 150040, China.
authors: Yuanyuan
authors: Y
authors: Zhang
authors: Shujun
authors: S
authors: Li
authors: Xianchao
authors: X
authors: Kong
mesh_terms: D000171:Acrolein / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D001234:Aspergillus niger / Q000187:drug effects*; D005659:Fungicides, Industrial / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D015394:Molecular Structure; D010143:Paecilomyces / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D005659:Fungicides, Industrial; D000171:Acrolein; C012843:cinnamaldehyde