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

Diallo, Bakary N; Swart, Tarryn; Hoppe, Heinrich C; Tastan Bishop, Özlem; Lobb, Kevin A

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
Creator: Swart, Tarryn
Creator: Hoppe, Heinrich C
Creator: Tastan Bishop, Özlem
Creator: Lobb, Kevin A
Date Issued: 2021
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
Format: pdf
Language: English
Relation: Scientific reports
Relation: 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
Relation: 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)

SDG 03. Good Health and Well-Being

RU Department of Biochemistry, Microbiology and Biotechnology

Hoppe, Heinrich C (Prof)

RU Department of Chemistry

Lobb, Kevin Allan (Assoc Prof)

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