Focused On-demand Library for Protein S100-A8

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
P05109

UPID:
S10A8_HUMAN

ALTERNATIVE NAMES:
Calgranulin-A; Calprotectin L1L subunit; Cystic fibrosis antigen; Leukocyte L1 complex light chain; Migration inhibitory factor-related protein 8; S100 calcium-binding protein A8; Urinary stone protein band A

ALTERNATIVE UPACC:
P05109; A8K5L3; D3DV37; Q5SY70; Q9UC84; Q9UC92; Q9UCJ0; Q9UCM6

BACKGROUND:
S100 calcium-binding protein A8, known for its roles in immune response regulation and inflammation, is crucial in leukocyte arachidonic acid metabolism, cytoskeleton modulation, and neutrophilic NADPH-oxidase activation. As part of the S100A8/A9 complex, it exhibits pro-inflammatory, antimicrobial, and apoptosis-inducing activities. S100-A8's interaction with pattern recognition receptors like TLR4 and AGER amplifies pro-inflammatory cascades, while its antimicrobial action is attributed to zinc chelation. It also plays a role in autophagy and apoptosis through ROS-mediated cross-talk between mitochondria and lysosomes.

THERAPEUTIC SIGNIFICANCE:
Exploring the multifunctional nature of S100 calcium-binding protein A8 offers a pathway to novel therapeutic approaches, especially in the realms of inflammation control, immune response modulation, and antimicrobial interventions. Its capacity to act as an alarmin and influence neutrophil behavior and survival underscores its potential as a target in developing treatments for autoimmune and infectious diseases.

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