Plasmodium falciparum topoisomerases: Emerging targets for anti-malarial therapy

Dar, Ashraf; Godara, Priya; Prusty, Dhaneswar; Bashir, Masarat

doi:10.1016/j.ejmech.2023.116056

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2024

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Cited by 3 publications

References 102 publications

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Molecular docking, MD simulation, and MMGBSA-binding free energy estimation study identify antibiotic analogs as potential antimalarials targeting housekeeping proteins of Plasmodium falciparum apicoplast

Naik,

Prusty

2024

Molecular Simulation

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Molecular docking, MD simulation, and MMGBSA-binding free energy estimation study identify antibiotic analogs as potential antimalarials targeting housekeeping proteins of Plasmodium falciparum apicoplast

Naik,

Prusty

2024

Molecular Simulation

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Current trends to design antimalarial drugs targeting N -myristoyltransferase

de Azevedo Teotônio Cavalcanti,

Da Silva Menezes,

De Oliveira Viana

et al. 2024

Future Microbiology

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Revisiting the Plasmodium falciparum druggable genome using predicted structures and data mining

Godinez-Macias,

Chen,

Wallis

et al. 2024

Preprint

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The identification of novel drug targets for the purpose of designing small molecule inhibitors is key component to modern drug discovery. In malaria parasites, discoveries of antimalarial targets have primarily occurred retroactively by investigating the mode of action of compounds found through phenotypic screens. Although this method has yielded many promising candidates, it is time- and resource-consuming and misses targets not captured by existing antimalarial compound libraries and phenotypic assay conditions. Leveraging recent advances in protein structure prediction and data mining, we systematically assessed the Plasmodium falciparum genome for proteins amenable to target-based drug discovery, identifying 867 candidate targets with evidence of small molecule binding and blood stage essentiality. Of these, 540 proteins showed strong essentiality evidence and lack inhibitors that have progressed to clinical trials. Expert review and rubric-based scoring of this subset based on additional criteria such as selectivity, structural information, and assay developability yielded 67 high priority candidates. This study also provides a genome-wide data resource and implements a generalizable framework for systematically evaluating and prioritizing novel pathogenic disease targets.

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Plasmodium falciparum topoisomerases: Emerging targets for anti-malarial therapy

Cited by 3 publications

References 102 publications

Molecular docking, MD simulation, and MMGBSA-binding free energy estimation study identify antibiotic analogs as potential antimalarials targeting housekeeping proteins of Plasmodium falciparum apicoplast

Molecular docking, MD simulation, and MMGBSA-binding free energy estimation study identify antibiotic analogs as potential antimalarials targeting housekeeping proteins of Plasmodium falciparum apicoplast

Current trends to design antimalarial drugs targeting N -myristoyltransferase

Revisiting the Plasmodium falciparum druggable genome using predicted structures and data mining

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