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The structure-activity relationships (SARs) and binding modes of this series of compounds were clarified together.
The results of this study revealed two kinds of binding modes of this novel small molecule inhibitor against NAs that might provide a theoretical basis for proposing novel inhibition mechanism and developing future influenza A virus inhibitors.
This proposal is largely based on the observation of varied binding modes of this cofactor in crystal structures, and the indication from kinetic studies that the reduction process happens in two phases, one of which is consistent with an equilibration step for NADPH in the binding pocket.
Similar(57)
This process can be facilitated when the binding modes of the hits and derivatives are determined crystallographically.
This implies that the NADPH-binding pocket should accommodate alternate binding modes of the coenzyme.
Finally, the binding modes of the hit compounds were inspected manually.
The binding modes of these 16 "high-specificity" topologies could be segregated into two major families.
All the binding modes of the structures 3a– 3f were explored using the docking calculation in AutoDock.
Indeed, the binding modes of the drugs appeared very similar to one another.
Attempts are therefore underway to determine crystallographically the binding modes of the discovered hits.
The binding mode of this kind of inhibitor remains unknown.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com