Focused On-demand Library for Cytochrome P450 2C19

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.

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.

Our top-notch dedicated system is used to design specialised 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

P33261

UPID:

CP2CJ_HUMAN

Alternative names:

(R)-limonene 6-monooxygenase; (S)-limonene 6-monooxygenase; (S)-limonene 7-monooxygenase; CYPIIC17; CYPIIC19; Cytochrome P450-11A; Cytochrome P450-254C; Fenbendazole monooxygenase (4'-hydroxylating); Mephenytoin 4-hydroxylase

Alternative UPACC:

P33261; P33259; Q8WZB1; Q8WZB2; Q9UCD4

Background:

Cytochrome P450 2C19, known for its roles as (R)-limonene 6-monooxygenase, (S)-limonene 6-monooxygenase, and several other alternative names, is a pivotal enzyme in the metabolism of polyunsaturated fatty acids (PUFA) and various therapeutic agents. It employs molecular oxygen to hydroxylate PUFAs at the omega-1 position and epoxidize double bonds, alongside metabolizing plant monoterpenes and several drugs including S-mephenytoin and diazepam.

Therapeutic significance:

Understanding the role of Cytochrome P450 2C19 could open doors to potential therapeutic strategies, especially considering its involvement in the metabolism of critical therapeutic agents and PUFAs.