Medicinal Chemistry Research

, Volume 22, Issue 5, pp 2284–2292 | Cite as

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


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. R 2, R adj 2 , 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 R train 2  = 0.84; R adj 2  = 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 R train 2  = 0.80 and Q train 2  = 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.


GUSAR QSAR Prodiginines Antimalarial activity 



General unrestricted structure activity relationships


Quantitative structure activity relationships


Genetic algorithm multi linear regression


Multi drug resistant



Authors are thankful to e-Dragon, ACD ChemSketch 12 freeware (, Weka 3.7 and GUSAR 2010 developing teams for providing free or trial versions of their softwares. Sincere thanks are due to Dr. F. C. Raghuwanshi, Principal, Vidya Bharati College, Amravati for his constant support and encouragement throughout the work.


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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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