Focused On-demand Library for Alpha-amylase 1A

Focused On-demand Libraries - Reaxense 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. Our collaborator, Reaxense, aids in their synthesis and provision.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our high-tech, dedicated method is applied to construct targeted 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.

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

P0DUB6

UPID:

AMY1A_HUMAN

Alternative names:

1,4-alpha-D-glucan glucanohydrolase 1; Salivary alpha-amylase

Alternative UPACC:

P0DUB6; A6NJS5; A8K8H6; P04745; Q13763; Q5T083

Background:

Alpha-amylase 1A, also known as Salivary alpha-amylase or 1,4-alpha-D-glucan glucanohydrolase 1, is a pivotal enzyme in the initial stages of starch digestion. It operates by binding calcium and catalyzing the hydrolysis of (1->4)-alpha-D-glucosidic bonds in starch, producing maltose, isomaltose, glucose, and dextrins. This process is essential for the breakdown of complex carbohydrates into simpler sugars that can be absorbed by the body.

Therapeutic significance:

Understanding the role of Alpha-amylase 1A could open doors to potential therapeutic strategies. Its critical function in starch digestion positions it as a key target for addressing metabolic disorders and improving nutritional absorption.