title: Pharmacophore modeling and 3D quantitative structure-activity relationship analysis of febrifugine analogues as potent antimalarial agent.
abstract: 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.
authors: Bengal Institute of Pharmaceutical Sciences, Kalyani, Nadia, W.B., India.
authors: Debanjan
authors: D
authors: Sen
authors: Tapan Kumar
authors: TK
authors: Chatterjee
keywords: 3D QSAR; Antimalarial; PHASE; febrifugine; pharmacophore
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