Prostaglandin-endoperoxide Synthase 2, Cyclooxygenase-2 (COX-2) Inhibitors Library

Prostaglandin-endoperoxide synthase 2 (PTGS2), also known as cyclooxygenase 2 (COX-2), is the rate-limiting enzyme in the biosynthesis of prostaglandin (PG) and capable of metabolizing arachidonic acid to the precursor prostaglandin H₂ (PGH₂). COX-2 plays a crucial role during early pregnancy, including ovulation, fertilization, implantation and metaphase. COX is active in PD pathogenesis by indirectly affecting a cell's decision to undergo apoptosis, and inhibition of COX can provide relief from inflammatory and pain symptoms. Several studies have shown that inflammatory proteins are also targets of COX-2. Selective inhibition of COX-2 induced by pro-inflammatory cytokines at the inflammation site can increase the anti-inflammatory properties. One of the advantages of targeting COX-2 is its usual specific localization in inflamed tissues. In addition, selective inhibition of PTGS2 (COX-2) has showed fewer side effects than inhibition of the COX-1 enzyme.

BOC Sciences has developed a library to provide potential small-molecule inhibitors of PTGS2 (COX-2).

Figure 1. Schematic presentation of the action of cyclooxygenases (COX-1 and COX-2). (Konturek, P. C.; et al. 2005)

Library Design

At BOC Sciences, our experts have established a high-throughput virtual screening method based on molecular docking approach to generate this library:

1. A receptor-based virtual screening process is created based on X-ray data for the complexes
2. The compounds in the HTS compound collection have been pre-filtered using BOC Sciences' internal filters and then docked at the active site. Several docked reference compounds aligned in the active site of COX-2 protein (PDBID:5KIT)
3. Finally, potential COX-2 inhibitors selected with computational chemistry, and virtual screening techniques are generated successfully

COX-2 Inhibitors Library Characteristics

• Favorable physicochemical parameters and solubility requirements
• No PAINS or toxic substances/unwanted functions: filtered by strict ‘Ro5-like’ physicochemical and most stringent in-house structural filters
• Bioactivity and safety confirmed by preclinical studies and clinical trials
• Structural diversity, medicinal activity, and cellular penetration
• Structural document, IC₅₀, and other chemical and biological data are provided
• All compounds are continually updated
• Compound cherry-picking service is provided

Figure 2. Different mechanisms by which COX-2 derived prostaglandins are involved in the carcinogenesis. (Konturek, P. C.; et al. 2005)

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 Prostaglandin-endoperoxide Synthase 2, Cyclooxygenase-2 (COX-2) Inhibitors Library design at competitive prices for global customers. Personalized and customized services of Prostaglandin-endoperoxide Synthase 2, Cyclooxygenase-2 (COX-2) Inhibitors 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!