Focused On-demand Library for Methylglutaconyl-CoA hydratase, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening 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

Reaxense

upacc

Q13825

UPID:

AUHM_HUMAN

Alternative names:

AU-specific RNA-binding enoyl-CoA hydratase; Itaconyl-CoA hydratase

Alternative UPACC:

Q13825; B1ALV7; B1ALV8; Q8WUE4

Background:

Methylglutaconyl-CoA hydratase, mitochondrial, also known as AU-specific RNA-binding enoyl-CoA hydratase and Itaconyl-CoA hydratase, plays a pivotal role in leucine degradation. It catalyzes the conversion of 3-methylglutaconyl-CoA to 3-hydroxy-3-methylglutaryl-CoA, a critical step in the metabolic pathway. This enzyme's versatility is evident in its ability to process various substrates, highlighting its significance in metabolic processes.

Therapeutic significance:

The enzyme's association with 3-methylglutaconic aciduria 1, a metabolic disorder characterized by a spectrum of neurological impairments, underscores its therapeutic potential. Understanding the role of Methylglutaconyl-CoA hydratase could open doors to potential therapeutic strategies, offering hope for targeted interventions in metabolic diseases.