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- Title
Aplicación de la topología molecular a la búsqueda de análogos del E-β-farneseno para el control de plagas de pulgones.
- Authors
Rosa-Pardo, I.; Andrés-Olmos, L.; Barreras-Peñalver, A.; Gálvez, J.; García-Domenech, R.
- Abstract
The control of plant louse pests is very important for agriculture due to the great economic impact of its colonizing action. Currently, more sustainable pesticides with less impact are being sought and, therefore, in this work we have studied the activity of E-β-Farnesene (EβF) analogs by applying molecular topology and multilinear regression analysis for the search for a QSAR model effective to predict both the biocidal (logM) and the repellent (logRP) activities of said EβF analogues. These two values were used as dependent variables and the topological descriptors as independent variables. An equation was obtained with 4 variables and correlation coefficients and prediction of R2 = 0.929 Q2 = 0.886 for the log RP and R2 = 0.803 Q2= 0.670 for logM. The model was validated by an internal validation and a randomness test that showed satisfactory results. It was found a high predictive capability for the repellent activity and a good but lower predictivity for the biocidal activity . Finally, the selected models were applied to search for new compounds with theoretical biocide and repellent activity.
- Publication
Nereis, 2018, Issue 10, p13
- ISSN
1888-8550
- Publication type
Article