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ORIGINAL ARTICLE
Year : 2013  |  Volume : 4  |  Issue : 1  |  Page : 50-60

Pharmacophore modeling and 3D quantitative structure-activity relationship analysis of febrifugine analogues as potent antimalarial agent


1 Bengal Institute of Pharmaceutical Sciences, Kalyani, Nadia, W.B., India
2 Department of Pharmaceutical Technologies, Division of Pharmacology, Jadavpur University, Kolkata, India

Correspondence Address:
Debanjan Sen
Lecturer, Bengal Institute of Pharmaceutical Sciences, SPLPIM Campus, Kalyani, Nadia, West Bengal - 741 235
India
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Source of Support: None, Conflict of Interest: None


DOI: 10.4103/2231-4040.107501

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Febrifugine and its derivatives are effective against Plasmodium falciparum. Using PHASE algorithm, a five-point pharmacophore model with two hydrogen bond acceptor (A), one positively ionizable (P) and two aromatic rings (R), was developed to derive a predictive ligand-based statistically significant 3D-quantitative structure-activity relationship (QSAR) model (r 2 = 0.972, SD = 0.3, F = 173.4, Q 2 = 0.712, RMSE = 0.3, Person-R = 0.94, and r 2 pred = 0.8) to explicate the structural attributes crucial for antimalarial activity. The developed pharmacophore model and 3D QSAR model can be a substantial tool for virtual screening and related antimalarial drug discovery research.


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