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- W2607410588 abstract "A virtual screening study with ArgusLab 4.0.1 was performed on 1-deoxy-D-xylulose-5-phosphate reductoisomerase (DXR), the second enzyme in the methyl erythritol phosphate pathway in isoprenoids production which is present in malarial parasite Plasmodium falciparum . This enzyme has been shown to be the molecular target for fosmidomycin, a promising antimalarial drug. However, fosmidomycin has poor pharmacokinetic properties and low intestinal absorption. In this study, a subset of ZINC12 database composed of 7,478 molecules was docked on DXR (PDB ID: 5JO0) with ArgusDock (shape-based search algorithm) in the ArgusLab program to find a hit that correlates with fosmidomycin analogues. The shape-based search algorithm was chosen for the virtual screening of a large database on a computer due to its fast docking capability. The output screening compounds from this study were ZINC68966127, ZINC17111644, and ZINC59231267. These three compounds possess the required ligand-enzyme interactions as shown in fosmidomycin analogue 6b. In conclusion, shape-based search algorithm in ArgusLab 4.0.1 is an alternative method for performing virtual screening study on 3D database to develop novel antimalarial drugs." @default.
- W2607410588 created "2017-04-28" @default.
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- W2607410588 date "2017-03-29" @default.
- W2607410588 modified "2023-09-26" @default.
- W2607410588 title "Virtual screening for novel 1-deoxy-d-xylulose-5-phosphate reductoisomerase inhibitors: A shape-based search approach" @default.
- W2607410588 hasPublicationYear "2017" @default.
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