Medicinal Chemistry Research

, Volume 22, Issue 5, pp 2284–2292

Integrating GUSAR and QSAR analyses for antimalarial activity of synthetic prodiginines against multi drug resistant strain

  • Devidas T. Mahajan
  • Vijay H. Masand
  • Komalsing N. Patil
  • Taibi Ben Hadda
  • Vesna Rastija
Original Research

DOI: 10.1007/s00044-012-0223-7

Cite this article as:
Mahajan, D.T., Masand, V.H., Patil, K.N. et al. Med Chem Res (2013) 22: 2284. doi:10.1007/s00044-012-0223-7

Abstract

In the present study, we have carried out extensive GUSAR and conventional 3D QSAR analyses of 49 synthetic prodiginines possessing moderate to high activities against multi drug resistant strain of Plasmodium falciparum. 2D and 3D descriptors, various statistical parameters, viz. R2, Radj2, standard error, Y-randomization, etc., were checked to build successful QSAR model. The best four parametric GA-MLR 3D-QSAR model was found to have Rtrain2 = 0.84; Radj2 = 0.83. GUSAR analysis was performed to vindicate the QSAR results and get additional results. The consensus GUSAR model based on QNA descriptor is found to have Rtrain2 = 0.80 and Qtrain2 = 0.76. The analyses reveal that certain groups/atoms like –F, benzylic –CH2– and –OCH3 play crucial role in deciding the antimalarial activity of prodiginines. The analyses could be useful to improve the antimalarial activity of these biologically privileged molecules.

Keywords

GUSAR QSAR Prodiginines Antimalarial activity 

Abbreviations

GUSAR

General unrestricted structure activity relationships

QSAR

Quantitative structure activity relationships

GA-MLR

Genetic algorithm multi linear regression

MDR

Multi drug resistant

Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • Devidas T. Mahajan
    • 1
  • Vijay H. Masand
    • 1
  • Komalsing N. Patil
    • 1
  • Taibi Ben Hadda
    • 2
  • Vesna Rastija
    • 3
  1. 1.Department of ChemistryVidya Bharati CollegeAmravatiIndia
  2. 2.Laboratoire Chimie des MatériauxFSO Université Mohammed PremierOujdaMorocco
  3. 3.Department of Chemistry, Faculty of AgricultureJosip Juraj Strossmayer University of OsijekOsijekCroatia

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