Focused On-demand Library for Cytochrome P450 2C8

Details

Focused On-demand Libraries - Receptor.AI 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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
P10632

UPID:
CP2C8_HUMAN

ALTERNATIVE NAMES:
CYPIIC8; Cytochrome P450 IIC2; Cytochrome P450 MP-12; Cytochrome P450 MP-20; Cytochrome P450 form 1; S-mephenytoin 4-hydroxylase

ALTERNATIVE UPACC:
P10632; A8K9N8; B0AZN2; B7Z1F6; Q5VX93; Q8WWB1; Q9UCZ9

BACKGROUND:
The enzyme Cytochrome P450 2C8, with aliases such as S-mephenytoin 4-hydroxylase and Cytochrome P450 form 1, is integral to the oxidative metabolism of both endogenous substrates and xenobiotics. It functions by inserting one oxygen atom from molecular oxygen into substrates, a process facilitated by electrons provided by NADPH via cytochrome P450 reductase. Its activities include the epoxidation of double bonds in polyunsaturated fatty acids and the hydroxylation of carbon-hydrogen bonds, playing a pivotal role in the metabolism of vitamins, fatty acids, and steroid hormones.

THERAPEUTIC SIGNIFICANCE:
The exploration of Cytochrome P450 2C8's functions offers a promising avenue for the development of novel therapeutic approaches. Its critical role in the metabolism of a wide range of substrates positions it as a key target in the design of drugs aimed at modulating these essential biochemical pathways.

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