Focused On-demand Library for NADH dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial

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.

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 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 employ our advanced, specialised process to create targeted 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

O75306

UPID:

NDUS2_HUMAN

Alternative names:

Complex I-49kD; NADH-ubiquinone oxidoreductase 49 kDa subunit

Alternative UPACC:

O75306; D3DVG7; J3KPM7; Q5VTW0; Q969P3; Q9UEV3

Background:

NADH dehydrogenase [ubiquinone] iron-sulfur protein 2, mitochondrial, also known as Complex I-49kD, plays a pivotal role in cellular energy production. It is a core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), essential for electron transfer from NADH to ubiquinone, facilitating oxidative phosphorylation.

Therapeutic significance:

Linked to Mitochondrial complex I deficiency, nuclear type 6, this protein's dysfunction manifests in a spectrum of mitochondrial disorders. Understanding its role could pave the way for innovative treatments targeting mitochondrial diseases, including neurodegenerative disorders and cardiomyopathy.