Focused On-demand Library for Cytochrome P450 2A6

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.

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 utilise our cutting-edge, exclusive workflow to develop focused 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.

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

P11509

UPID:

CP2A6_HUMAN

Alternative names:

1,4-cineole 2-exo-monooxygenase; CYPIIA6; Coumarin 7-hydroxylase; Cytochrome P450 IIA3; Cytochrome P450(I)

Alternative UPACC:

P11509; A7YAE5; B2R7F6; P00190; P10890; Q16803; Q4VAT9; Q4VAU0; Q4VAU1; Q9H1Z7; Q9UCU0; Q9UK48

Background:

Cytochrome P450 2A6, known for its alternative names such as 1,4-cineole 2-exo-monooxygenase and Coumarin 7-hydroxylase, plays a pivotal role in drug metabolism. It exhibits high coumarin 7-hydroxylase activity, crucial in the hydroxylation of anti-cancer drugs like cyclophosphamide and ifosphamide. Additionally, it is competent in the metabolic activation of aflatoxin B1 and acts as the major nicotine C-oxidase, highlighting its significant role in xenobiotic metabolism.

Therapeutic significance:

Understanding the role of Cytochrome P450 2A6 could open doors to potential therapeutic strategies. Its involvement in the metabolism of various drugs and toxins positions it as a key target for enhancing drug efficacy and reducing toxicity.