Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.
From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Key features that set our library apart include:
partner
Reaxense
upacc
P00390
UPID:
GSHR_HUMAN
Alternative names:
-
Alternative UPACC:
P00390; C8KIL8; C8KIL9; C8KIM0; D3DSV3; Q7Z5C9; Q9NP63
Background:
Glutathione reductase, mitochondrial, encoded by the gene with accession number P00390, plays a pivotal role in maintaining cellular redox balance. By catalyzing the reduction of glutathione disulfide to the sulfhydryl form glutathione, it preserves the antioxidant capacity of cells, crucial for combating oxidative stress.
Therapeutic significance:
The enzyme's deficiency is linked to hemolytic anemia due to glutathione reductase deficiency, a condition triggered by oxidative stress or fava bean ingestion. This association underscores the enzyme's critical role in redox homeostasis and highlights its potential as a target for therapeutic intervention in oxidative stress-related disorders.