Focused On-demand Library for Iron-sulfur cluster co-chaperone protein HscB

Focused On-demand Libraries - Reaxense 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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8IWL3

UPID:

HSC20_HUMAN

Alternative names:

DnaJ homolog subfamily C member 20

Alternative UPACC:

Q8IWL3; Q9BWS7

Background:

Iron-sulfur cluster co-chaperone protein HscB, also known as DnaJ homolog subfamily C member 20, plays a pivotal role in mitochondrial and cytoplasmic iron-sulfur cluster assembly. It acts as a co-chaperone, essential for the incorporation of iron-sulfur clusters into various proteins, including the succinate dehydrogenase complex, crucial for the mitochondrial electron transport chain. This protein's interaction with other components facilitates the complex formation necessary for iron-sulfur cluster insertion into key metabolic enzymes.

Therapeutic significance:

Given its critical role in hematopoiesis and its involvement in Anemia, sideroblastic, 5, a disorder characterized by systemic iron overload and ineffective erythropoiesis, Iron-sulfur cluster co-chaperone protein HscB represents a promising target for therapeutic intervention. Understanding the role of Iron-sulfur cluster co-chaperone protein HscB could open doors to potential therapeutic strategies for treating sideroblastic anemia and related mitochondrial dysfunctions.