Application of molecular topology to the prediction of mosquito repellents of a group of terpenoid compounds

  • García-Domenech R
  • Aguilera J
  • El Moncef A
 et al. 
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Abstract

A topological-mathematical model based on multilinear regression analysis has been built to search new terpenoid actives as mosquito repellents. The structural depiction was performed using topological indices, and a four-variable model for the prediction of corrected repellent ratio (r (2) = 0.9672, Q (2) = 0.9435) was selected. The model was checked by cross-validation, internal validation, and randomization test. The results confirm its capability to predict the property analyzed. After carrying out a virtual screening upon such a model, new structures with potential repellent activity against mosquitoes are proposed.

Author-supplied keywords

  • Molecular topology
  • Mosquito repellents
  • Multilinear regression
  • QSAR
  • Terpenoid
  • Virtual screening

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