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submitted on 09.02.2020, 21:24 and posted on 14.02.2020, 11:56by Pedro Vásquez-Ocmín, Jean-François Gallard, Anne-Cécile Van Baelen, Karine Leblanc, Sandrine Cojean, Elizabeth Mouray, Philippe Grellier, Carlos Amasifuén, Guillaume Bernadat, Laurent Evanno, Bruno Figadère, Alexandre Maciuk
We propose a biodereplication method using mass spectrometry and combining the classical dereplication approach with the predominant mechanism of action of antimalarial drugs. The method encompasses a biomimetic heme binding assay (heme adducts detection by MS), molecular networking for quick data mining, CPC for extract fractionation and compounds isolation and in silico modeling of heme adducts by molecular docking.