Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2014-01-01

Journal: BULGARIAN CHEMICAL COMMUNICATIONS

Included Journals: Scopus、SCIE

Volume: 46

Issue: 4

Page Number: 896-902

ISSN: 0324-1130

Key Words: Agrotis segetum pheromone; molecular parameter; multiple linear regression; QSAR

Abstract: Quantitative information on bioactive biological pheromone analogs from the turnip moth Agrotis segetum was studied, and the best prediction model was determined. The data set contained 45 organic molecules, of which 35 chemical compounds were selected as test set, and the other 10 were selected as the training set to build a quantitative structure activity relationship model. For each analog, 150 molecular parameters were calculated, and multiple linear regression analysis was used to build the best model (used in the training and test sets, with correlation coefficients of R-2 = 0.898 and 0.869, respectively). The linear relationship between biological activity and logP was also tested (R-2 = 0.245). Our results can serve as a reference for the quantitative prediction of pheromone activity and for the design of a new pesticide.