Focused On-demand Library for NADH-ubiquinone oxidoreductase 75 kDa subunit, 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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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 sreening 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.

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

P28331

UPID:

NDUS1_HUMAN

Alternative names:

Complex I-75kD

Alternative UPACC:

P28331; B4DIN9; B4DJA0; B4DPG1; B4DUC1; E7ENF3; Q53TR8; Q8N1C4; Q8TCC9

Background:

The NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial, also known as Complex I-75kD, is a pivotal component of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I). It plays a crucial role in electron transfer from NADH to ubiquinone, facilitating efficient energy production. This protein is essential for the assembly and stability of Complex I and contributes to the formation of supercomplexes with Complex III.

Therapeutic significance:

Mitochondrial complex I deficiency, nuclear type 5, a condition linked to mutations in the gene encoding this protein, manifests in a spectrum of disorders, including neurodegenerative diseases and cardiomyopathy. Understanding the role of NADH-ubiquinone oxidoreductase 75 kDa subunit could open doors to potential therapeutic strategies for these mitochondrial disorders.