Molecular dynamics on 10 dual-pocket PfHT1 inhibitors ranks key residues in the allosteric and orthosteric pockets and shows fructose derivatives gain affinity when orthosteric residues are mutated.
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Molecular Determinants of Orthosteric-allosteric Dual Inhibition of PfHT1 by Computational Assessment
Molecular dynamics on 10 dual-pocket PfHT1 inhibitors ranks key residues in the allosteric and orthosteric pockets and shows fructose derivatives gain affinity when orthosteric residues are mutated.