Application of molecular topology to the research of analogues to the E-β-Farnesene for plant louse pest control

  • Ignacio Rosa Pardo Institute of Molecular Science (ICMOL). Universitat de València.
  • Lorena Andrés Olmos Institute of Molecular Science (ICMOL). Universitat de València.
  • Alex Barreras Peñalver Alex Barreras Peñalver Institute of Chemical Technology (ITQ). Universidad Politécnica de Valencia.
  • Jorge Gálvez Álvarez Department of Physical Chemistry. Pharmacy faculty. Universitat de València.
  • Ramón García-Domenech Department of Physical Chemistry. Pharmacy faculty. Universitat de València.
Keywords: Analysis QSAR, Aphids, Repellent and mortallity activity, E-β-Farnesene, Regression multilineal analysis, Molecular topology.

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.

Keywords: Analysis QSAR, Aphids, Repellent and mortallity activity, E-β-Farnesene, Regression multilineal analysis, Molecular topology.

Published
2018-05-08