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Molecular topology and QSAR multi-target analysis to boost the in silico research for fungicides in agricultural chemistry

  • Riccardo Zanni
  • Maria Galvez-Llompart
  • Inma Garcia-Pereira
  • Jorge Galvez
  • Ramon Garcia-Domenech
Original Article
  • 35 Downloads

Abstract

The aim of the present study is to show how molecular topology can be a powerful in silico tool for the prediction of the fungicidal activity of several diphenylamine derivatives against three fungal species (cucumber downy mildew, rice blast and cucumber gray mold). A multi-target QSAR model was developed, and two strategies were followed. First is the construction of a virtual library of molecules using DesMol2 program and a subsequent selection of potential active ones. Second is the selection of molecules from the literature on the basis of molecular scaffolds. More than 700 diphenylamine derivatives designed and other 60 fluazinam’s derivatives with structural similarity higher than 80% were studied. Almost twenty percent of the molecules analyzed show potential activity against the three fungal species.

Keywords

QSAR Molecular topology Drug design Agro-chemistry Fungicides 

Notes

Acknowledgements

Authors acknowledge the MINECO (Spanish Ministry of Economy, Industry and Competitivity) Project: “Desarrollo de nuevas herramientas para el control de oidios” (AGL2016-76216-C2-2-R). I.GP acknowledges the MECD (Spanish Ministry of Education, Culture and Sport) Program: “University teacher formation,” to carry out this study.

Supplementary material

11030_2018_9879_MOESM1_ESM.xlsx (274 kb)
Supplementary material 1 (XLSX 273 kb)

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Copyright information

© Springer Nature Switzerland AG 2018

Authors and Affiliations

  • Riccardo Zanni
    • 1
  • Maria Galvez-Llompart
    • 2
  • Inma Garcia-Pereira
    • 3
  • Jorge Galvez
    • 1
  • Ramon Garcia-Domenech
    • 1
    • 4
  1. 1.Molecular Topology and Drug Design Unit, Department of Physical ChemistryUniversity of ValenciaValenciaSpain
  2. 2.Microbiology and Plant Pathology-Unit (CSIC Associated), Department of Microbiology, Faculty of SciencesUniversity of MalagaMalagaSpain
  3. 3.Institute of Robotics and Information and Communication Technologies (IRTIC)University of ValenciaValenciaSpain
  4. 4.Department of Physical ChemistryUniversity of ValenciaValenciaSpain

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