Focused On-demand Library for Serum paraoxonase/arylesterase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P27169

UPID:

PON1_HUMAN

Alternative names:

Aromatic esterase 1; K-45; Serum aryldialkylphosphatase 1

Alternative UPACC:

P27169; B2RA40; Q16052; Q6B0J6; Q9UCB1

Background:

Serum paraoxonase/arylesterase 1, also known as Aromatic esterase 1, K-45, and Serum aryldialkylphosphatase 1, encoded by the gene with accession number P27169, plays a crucial role in hydrolyzing toxic metabolites of various organophosphorus insecticides. It exhibits a broad substrate specificity, including organophosphate substrates, lactones, and aromatic carboxylic acid esters. This enzyme is pivotal in mediating enzymatic protection of low-density lipoproteins against oxidative modification, thereby preventing atheroma formation.

Therapeutic significance:

The protein's involvement in Microvascular complications of diabetes 5, particularly its association with diabetic retinopathy, highlights its therapeutic significance. Homozygosity for the Leu-55 allele in the gene encoding this protein is strongly associated with the development of retinal disease in diabetic patients. Understanding the role of Serum paraoxonase/arylesterase 1 could open doors to potential therapeutic strategies for managing diabetic complications.