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.
Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.
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
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Key features that set our library apart include:
partner
Reaxense
upacc
P05177
UPID:
CP1A2_HUMAN
Alternative names:
CYPIA2; Cholesterol 25-hydroxylase; Cytochrome P(3)450; Cytochrome P450 4; Cytochrome P450-P3; Hydroperoxy icosatetraenoate dehydratase
Alternative UPACC:
P05177; Q16754; Q6NWU3; Q6NWU5; Q9BXX7; Q9UK49
Background:
Cytochrome P450 1A2, known by alternative names such as CYPIA2 and Cholesterol 25-hydroxylase, plays a pivotal role in the metabolism of various substances. This enzyme is crucial for the metabolism of fatty acids, steroid hormones, and vitamins. It operates by inserting one oxygen atom into a substrate and reducing the second into a water molecule, a process supported by NADPH via cytochrome P450 reductase. Notably, it exhibits high catalytic activity for the formation of hydroxyestrogens and metabolizes cholesterol towards 25-hydroxycholesterol, crucial for cellular cholesterol homeostasis.
Therapeutic significance:
Understanding the role of Cytochrome P450 1A2 could open doors to potential therapeutic strategies. Its involvement in the metabolism of endogenous substrates and xenobiotics highlights its potential as a target for modulating various metabolic pathways, offering avenues for the development of novel therapeutic interventions.