Focused On-demand Library for C->U-editing enzyme APOBEC-1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

P41238

UPID:

ABEC1_HUMAN

Alternative names:

Apolipoprotein B mRNA-editing enzyme catalytic subunit 1; HEPR; mRNA(cytosine(6666)) deaminase 1

Alternative UPACC:

P41238; Q9UE64; Q9UM71

Background:

C->U-editing enzyme APOBEC-1, also known as Apolipoprotein B mRNA-editing enzyme catalytic subunit 1, plays a pivotal role in the post-transcriptional editing of mRNAs. It catalyzes the conversion of cytidine to uridine in various mRNAs, impacting protein expression and function. This enzyme is crucial for editing the apolipoprotein B mRNA, altering a CAA codon for Gln to a UAA stop codon, and similarly edits the NF1 mRNA from CGA (Arg) to UGA (Stop). APOBEC-1's activity is modulated through complex formation with cofactors, enhancing its selectivity and editing capabilities. Additionally, it is implicated in DNA demethylation, suggesting a broader role in gene expression regulation.

Therapeutic significance:

Understanding the role of C->U-editing enzyme APOBEC-1 could open doors to potential therapeutic strategies. Its involvement in mRNA editing and gene expression regulation presents a unique opportunity for developing interventions in diseases where these processes are dysregulated.