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. Our collaborator, Reaxense, aids in their synthesis and provision.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
Our high-tech, dedicated method is applied to construct 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.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
P08684
UPID:
CP3A4_HUMAN
Alternative names:
1,4-cineole 2-exo-monooxygenase; 1,8-cineole 2-exo-monooxygenase; Albendazole monooxygenase (sulfoxide-forming); Albendazole sulfoxidase; CYPIIIA3; CYPIIIA4; Cholesterol 25-hydroxylase; Cytochrome P450 3A3; Cytochrome P450 HLp; Cytochrome P450 NF-25; Cytochrome P450-PCN1; Nifedipine oxidase; Quinine 3-monooxygenase
Alternative UPACC:
P08684; P05184; Q16757; Q9UK50
Background:
Cytochrome P450 3A4, encoded by the gene with accession number P08684, is a versatile enzyme with a pivotal role in the metabolism of a wide array of substances. This includes the metabolism of sterols, steroid hormones, retinoids, fatty acids, and xenobiotics. It functions by inserting one oxygen atom into a substrate and reducing the second into a water molecule, a process facilitated by electrons provided by NADPH via cytochrome P450 reductase. Notably, it exhibits high catalytic activity for the formation of hydroxyestrogens and plays a crucial role in the oxidative deactivation of testosterone.
Therapeutic significance:
Given its involvement in the metabolism of vitamin D and its link to Vitamin D-dependent rickets 3, Cytochrome P450 3A4 represents a significant target for therapeutic intervention. Understanding the role of Cytochrome P450 3A4 could open doors to potential therapeutic strategies, particularly in addressing disorders of vitamin D metabolism and enhancing drug efficacy through tailored pharmacokinetics.