Predicting antiprotozoal activity of benzyl phenyl ether diamine derivatives through QSAR multi-target and molecular topology

Mol Divers. 2015 May;19(2):357-66. doi: 10.1007/s11030-015-9575-5. Epub 2015 Mar 10.

Abstract

Multi-target QSAR is a novel approach that can predict simultaneously the activity of a given chemical compound on different pharmacological targets. In this work, we have used molecular topology and statistical tools such as multilinear regression analysis and artificial neural networks, to achieve a multi-target QSAR model capable to predict the antiprotozoal activity of a group of benzyl phenyl ether diamine derivatives. The activity was related to three parasites with a high prevalence rate in humans: Trypanosoma brucei rhodesiense, Plasmodium falciparum, and Leishmania donovani. The multi-target model showed a high regression coefficient (R(2) = 0.9644 and R(2) = 0.9235 for training and test sets, respectively) and a low standard error of estimate (SEE = 0.279). Model validation was performed with an external test (R(2) = 0.9001) and a randomization analysis. Finally, the model was applied to the search of potential new active compounds.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antiprotozoal Agents / chemistry*
  • Antiprotozoal Agents / pharmacology
  • Computer Simulation
  • Datasets as Topic
  • Diamines / chemistry*
  • Diamines / pharmacology
  • Humans
  • Inhibitory Concentration 50
  • Models, Molecular*
  • Quantitative Structure-Activity Relationship*

Substances

  • Antiprotozoal Agents
  • Diamines