Focused On-demand Library for Cystathionine gamma-lyase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P32929

UPID:

CGL_HUMAN

Alternative names:

Cysteine desulfhydrase; Cysteine-protein sulfhydrase; Gamma-cystathionase; Homocysteine desulfhydrase

Alternative UPACC:

P32929; B4E1R2; E9PDV0; Q53FB3; Q53Y79; Q9H4W7; Q9H4W8

Background:

Cystathionine gamma-lyase, also known as Cysteine desulfhydrase and Cysteine-protein sulfhydrase, plays a pivotal role in the trans-sulfuration pathway, converting L,L-cystathionine into L-cysteine, ammonia, and 2-oxobutanoate. This enzyme is essential for the biosynthesis of glutathione, a major antioxidant, and for producing hydrogen sulfide (H2S), a gasotransmitter involved in various physiological processes including vasodilation and inflammation.

Therapeutic significance:

Given its involvement in producing H2S and regulating levels of L-cysteine, Cystathionine gamma-lyase is linked to diseases such as Cystathioninuria. Understanding the role of Cystathionine gamma-lyase could open doors to potential therapeutic strategies for conditions related to abnormal sulfur amino acid metabolism.