Aplicación de la topología molecular a la búsqueda de análogos del E-β-farneseno para el control de plagas de pulgones

  1. Ignacio Rosa Pardo 1
  2. Lorena Andrés Olmos 1
  3. Alex Barreras Peñalver 2
  4. Jorge Gálvez Álvarez 3
  5. Ramón García-Domenech 3
  1. 1 Institute of Molecular Science (ICMOL). Universitat de València
  2. 2 Instituto de Tecnología Química (ITQ). Universidad Politécnica de Valencia
  3. 3 Departamento de Química Física. Facultad de Farmacia. Universitat de València.
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Journal:
Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación

ISSN: 1888-8550

Year of publication: 2018

Issue: 10

Pages: 13-23

Type: Article

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More publications in: Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación

Abstract

The control of plant louse pests is very important for agriculture due to the great economic im-pact 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 de-scriptors 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.

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