Aquaporin Screening Library

Aquaporins are integral membrane proteins from a major family of intrinsic proteins with previously unknown structures. Aquaporins, also called water channel proteins, can selectively conduct water molecules in and out of the cell while preventing the passage of ions and other solutes. Aquaporins are able to mediate the transport of water or small, uncharged solutes across the cell membrane according to the prevailing osmotic and chemical gradients. Because of their impact on human diseases and pathophysiological states, aquaporins are therefore considered as potential drug targets.

To meet the growing demand for novel aquaporin drugs, BOC Sciences has designed its aquaporin targeted library of over 2,000 small-molecule screening compounds with a receptor-based approach.

Figure 1. The Gold Standard for inhibition. (Zorzano, A.; et al. 2014)

Library Design

1. Firstly, we identify the binding sites of interest
2. Then, in order to delineate possible aquaporin ligand binding sites, our teams design and use an online server for binding site search, visual localization of molecular probes (small molecules or functional groups) in the site volume, and solvent mapping of the surface. In this case, the overlapping of molecular probe clusters points at a potential binding site location
3. BOC Sciences has employed a flexible docking method for the preparation of aquaporin docking grids and constraints for subsequent ligand screening against BOC Sciences' HTS compound library
4. Finally, several ligand binding sites are prepared to test the docking of the compound set. In addition, the docked ligand pose and binding site amino acids within the contact distance are minimized.
5. The subset of compounds associated with each target is listed separately

Aquaporin Screening Compound Library Characteristics

• No PAINS or toxic substances/unwanted functions: filtered by strict ‘Ro5-like’ physicochemical and most stringent in-house structural filters
• The combination of ligand-based and structure-based approaches used to design this Aquaporin library provides cross-validation and a higher degree of accuracy
• All PAIN and reactive compounds are excluded from selection by internal filter applications
• Confirmed bioactivity and safety via preclinical studies and clinical trials
• All of the compounds have been selected by ligand efficacy and predicted binding mode
• Structural diversity, significant efficacy, and cellular penetration
• Structural document, IC₅₀, and other chemical and biological data are provided
• Tanimoto index ≥ 0.80
• All compounds are continually updated
• Compound cherry-picking service is provided

What We Deliver

• Delivered within 2 weeks in any customer-preferred format
• Powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates
• All compounds have a minimum purity of 90% assessed by ¹H NMR and HPLC
• Analytical data is provided

BOC Sciences provides professional, rapid and high-quality services of Aquaporin Screening Compound Library design at competitive prices for global customers. Personalized and customized services of Aquaporin Screening Compound Library design can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!

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Aquaporin Screening Library

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