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Docking simulations demonstrated that these compounds could act as candidates for further development of novel anticoagulant drugs.
Molecular docking studies indicated that the synthesized compounds could occupy both p-amino benzoic acid (PABA) and pterin binding pockets of the dihydropteroate synthase (DHPS), suggesting that the target compounds could act by the inhibition of microbial DHPS enzyme.
Molecular docking studies indicated that the synthesized compounds could occupy both p-amino benzoic acid (PABA) and pterin binding pockets of the dihydropteroate synthase (DHPS), suggesting that the target compounds could act by the inhibition of bacterial DHPS enzyme.
The results of target fishing followed by homology modeling and docking studies suggest that these chalcone compounds could act in Leishmania because of their interaction with cysteine proteases, such as procathepsin L. Finally, we have provided structural recommendations for designing new antileishmanial chalcones.
Asphaltenes, which are highly polar compounds, could act as glue and mortar in hardening the deposits and, as a result, causing barrier to the flow of oil.
Compounds could act directly by promoting efflux from LSOs or indirectly by reducing cholesterol levels elsewhere in the cell.
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However, this observation was then interpreted as a consequence of the ROS scavenging properties of honokiol, and the possibility that the compound could act as a direct activator of PPARγ was not considered by the authors.
The results suggest that immunoliposomes containing the 10B-compound could act as a selective and efficient carrier of 10B atoms to target tumour cells in boron neutron-capture therapy.
Many plants also release EBF as a volatile, and so it has been proposed that this compound could act to defend plants against aphid infestation by 1) deterring aphids from settling, 2) reducing aphid performance due to frequent interruption of feeding and 3) inducing the production of more winged offspring.
However, in addition to containing potential GST substrates, gorgonian extracts may also contain electrophilic compounds that could act as potent GST inhibitors, binding to free cysteine residues on the protein resulting in enzyme inactivation [50].
As an example of what can be achieved using BiSSCat, we have determined which substructures are commonly used by a particular group of enzymes, and then proposed some possible candidate compounds that could act as substrates of those enzymes.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com