- Title
- Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay
- Creator
- Diallo, Bakary N, Swart, Tarryn, Hoppe, Heinrich C, Tastan Bishop, Özlem, Lobb, Kevin A
- Date
- 2021
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/177531
- Identifier
- vital:42830
- Identifier
- https://doi.org/10.1038/s41598-020-80722-2
- Description
- 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). They were further evaluated in Molecular dynamics (MD). Twenty-five protein–ligand complexes were finally retained from the 28,656 (36×796) dockings.
- Format
- 16 pages, pdf
- Language
- English
- Relation
- Scientific reports, Diallo, B.N.T., Swart, T., Hoppe, H.C., Bishop, Ö.T. and Lobb, K., 2021. Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay. Scientific reports, 11(1), pp.1-15, Scientific reports volume 11 number 1 1 15 2021 2045-2322
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the Nature Terms and Conditions Statement (https://www.nature.com/info/terms-and-conditions)
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Tastan Bishop, Ozlem (Prof)
Lobb, Kevin Allan (Assoc Prof)
Hoppe, Heinrich C (Prof)
RU Department of Chemistry
RU Department of Biochemistry, Microbiology and Bioinformatics
SDG 03. Good Health and Well-Being
| Thumbnail | File | Description | Size | Format | |||
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| View Details | SOURCE1 | Potential repurposing of four FDA.pdf | 4 MB | Adobe Acrobat PDF | View Details |