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.
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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening 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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q96EB6
UPID:
SIR1_HUMAN
Alternative names:
NAD-dependent protein deacylase sirtuin-1; Regulatory protein SIR2 homolog 1; SIR2-like protein 1
Alternative UPACC:
Q96EB6; Q2XNF6; Q5JVQ0; Q9GZR9; Q9Y6F0
Background:
NAD-dependent protein deacetylase sirtuin-1, also known as Regulatory protein SIR2 homolog 1 or SIR2-like protein 1, plays a pivotal role in linking transcriptional regulation to intracellular energetics. It coordinates diverse cellular functions including cell cycle, DNA damage response, metabolism, apoptosis, and autophagy. Sirtuin-1 modulates chromatin function via deacetylation of histones, influencing gene expression both positively and negatively. It acts as a sensor for the NAD+/NADH ratio, crucial under glucose deprivation and caloric restriction.
Therapeutic significance:
Understanding the role of NAD-dependent protein deacetylase sirtuin-1 could open doors to potential therapeutic strategies.