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

Details

Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


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

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Receptor.AI
 
UPACC
Q8IWL3

UPID:
HSC20_HUMAN

ALTERNATIVE NAMES:
DnaJ homolog subfamily C member 20

ALTERNATIVE UPACC:
Q8IWL3; Q9BWS7

BACKGROUND:
The Iron-sulfur cluster co-chaperone protein HscB, known alternatively as DnaJ homolog subfamily C member 20, is integral to the assembly of iron-sulfur clusters in mitochondria and the cytoplasm. It ensures the proper function of the mitochondrial electron transport chain by facilitating the incorporation of iron-sulfur clusters into the succinate dehydrogenase complex. Additionally, it mediates the assembly of cytosolic and nuclear proteins, impacting various cellular processes.

THERAPEUTIC SIGNIFICANCE:
Iron-sulfur cluster co-chaperone protein HscB's involvement in Anemia, sideroblastic, 5, underscores its potential as a therapeutic target. This protein's essential role in iron-sulfur cluster assembly and hematopoiesis highlights the opportunity to develop novel treatments for sideroblastic anemia and enhance our understanding of mitochondrial diseases. Exploring the therapeutic possibilities of Iron-sulfur cluster co-chaperone protein HscB could lead to groundbreaking advancements in medical science.

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