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proteome

Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay

January 19, 2021 - 15:59 -- Open Access
Author(s): 
Diallo BN, Swart T, Hoppe HC, Tastan Bishop Ö, Lobb K
Reference: 
Sci Rep. 2021 Jan 14;11(1):1413

Malaria elimination can benefit from time and cost-efficient approaches for antimalarials such as drug repurposing. In this work, 796 DrugBank compounds were screened against 36 Plasmodium falciparum targets using QuickVina-W. Hits were selected after rescoring using GRaph Interaction Matching (GRIM) and ligand efficiency metrics: surface efficiency index (SEI), binding efficiency index (BEI) and lipophilic efficiency (LipE).

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