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Issue 15, 2021, Issue in Progress
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Improved herbicide discovery using physico-chemical rules refined by antimalarial library screening

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Abstract

Herbicides have physico-chemical properties not unlike orally-delivered human drugs, but are known to diverge in their limits for proton donors, partition coefficients and molecular weight. To further refine rules specific for herbicides, we exploited the close evolutionary relationship between Plasmodium falciparum and plants by screening the entire Malaria Box, a chemical library of novel chemical scaffolds with activity against the blood stage of P. falciparum. Initial screening against Arabidopsis thaliana on agar media and subsequently on soil demonstrated the crucial nature of log P and formal charge are to active molecules. Using this information, a weighted scoring system was applied to a large chemical library of liver-stage effective antimalarial leads, and of the six top-scoring compounds, one had potency comparable to that of commercial herbicides. This novel compound, MMV1206386, has no close structural analogues among commercial herbicides. Physiological profiling suggested that MMV1206386 has a new mode of action and overall demonstrates how weighted rules can help during herbicide discovery programs.

Graphical abstract: Improved herbicide discovery using physico-chemical rules refined by antimalarial library screening

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Supplementary files

Article information


Submitted
03 Feb 2021
Accepted
04 Feb 2021
First published
23 Feb 2021

This article is Open Access

RSC Adv., 2021,11, 8459-8467
Article type
Paper

Improved herbicide discovery using physico-chemical rules refined by antimalarial library screening

K. V. Sukhoverkov, M. G. Corral, J. Leroux, J. Haywood, P. Johnen, T. Newton, K. A. Stubbs and J. S. Mylne, RSC Adv., 2021, 11, 8459
DOI: 10.1039/D1RA00914A

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