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Design and Discovery of Plasmepsin II Inhibitors Using an Automated Workflow on Large‐Scale Grids |
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| Authors: | Gianluca Degliesposti Dr. Vinod Kasam Dr. Ana Da Costa Dr. Hee‐Kyoung Kang Prof. Nahyun Kim Dr. Do‐Won Kim Dr. Vincent Breton Dr. Doman Kim Prof. Giulio Rastelli Prof. |
| Affiliation: | 1. Dipartimento di Scienze Farmaceutiche, Università di Modena e Reggio Emilia, Via Campi 183, 41100 Modena (Italy), Fax: (+39)?059?205?5131;2. LPC Clermont‐Ferrand, Campus des Cézeaux, 63177 Aubière Cedex (France);3. Department of Bioinformatics, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI), 53754 Sankt Augustin (Germany);4. School of Biological Sciences and Technology, Chonnam National University, Gwang‐Ju (South Korea);5. The Research Institute for Catalysis, Chonnam National University, Gwang‐Ju (South Korea);6. Korean Minjok Leadership Academy, Kangwon‐do (South Korea);7. Division of Physics, Faculty of Natural Science, Kangnung National University, Kangwon‐do (South Korea) |
| Abstract: | Novel and potent inhibitors of Plasmodium falciparum plasmepsin II were identified by post‐processing the results of a docking screening with BEAR, a recently reported procedure for the refinement and rescoring of docked ligands in virtual screening. FRET substrate degradation assays performed on the 30 most promising compounds resulted in 26 inhibitors with IC50 values ranging from 4.3 nM to 1.8 μM .  |
| Keywords: | binding energy grids malaria plasmepsins virtual screening |