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Trends in Bioinformatics
  Year: 2013 | Volume: 6 | Issue: 1 | Page No.: 17-24
DOI: 10.3923/tb.2013.17.24
 
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Study on the Antimalarial Activity of Actinonin Derivatives by Molecular Modeling
Amina Merzoug, Abdelouahab Chikhi, Abderrahmane Bensegueni, Khadidja Soulef Hioual, Hanane Boucherit, El Hassen Mokrani and Soumia Teniou

Abstract:
The drug resistance is a serious problem in malaria. So, the present strategy for new drug development is directed towards identifying essential enzyme systems in the parasite and developing potent molecules to inhibit them. A peptide deformylase (PDF) gene was identified in the Plasmodium falciparum genome and was suggested as a new target for antimalarial therapy. The aim of this study was to analyze the interactions between the PDF of Plasmodium falciparum (pfPDF) and the actinonin, naturally occurring PDF inhibitors to explore their binding modes and to make tests of modelling with a view to identify novel and more efficient antimalarial drugs. The binding modes have been studied using molecular docking software FlexX. The study of the modelling realized on the actinonin shows that the binding energy can be decreased in a significant way by a judicious choice of fragments to be substituted. Replacement of the hydroxymethyl group of the pfPDF inhibitor with an hydroxyl and the Pentyl group by a cyclopentyl-ethyl enhances the binding energy from-24.73 to -35.11 kJ mol-1. The biological potentialities of these proposed compounds were checked by their pharmacokinetic properties and they showed no toxicity.
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How to cite this article:

Amina Merzoug, Abdelouahab Chikhi, Abderrahmane Bensegueni, Khadidja Soulef Hioual, Hanane Boucherit, El Hassen Mokrani and Soumia Teniou, 2013. Study on the Antimalarial Activity of Actinonin Derivatives by Molecular Modeling. Trends in Bioinformatics, 6: 17-24.

DOI: 10.3923/tb.2013.17.24

URL: https://scialert.net/abstract/?doi=tb.2013.17.24

 
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