Aurora B Kinase Targeted Library

The serine/threonine protein kinases of Aurora family genes play a key role in the regulation of key cell cycle processes. Aurora B is an important kinase that regulates the cell normal mitosis and mediates chromosome segregation by ensuring the orientation of sister chromatids. Aurora B is overexpressed in many tumors, and tumor cells become more sensitive when Aurora B is inhibited. The blocking of Aurora B expression induced by RNA interference or the use of inhibitors of Aurora kinase activity can significantly reduce the growth of thyroid anaplastic cancer cells. Furthermore, given that Aurora B plays a key role in cell mitosis. Therefore, the development of Aurora B kinase inhibitors could contribute to the discovery of effective anti-cancer drugs.

BOC Sciences has developed a library of potential selective inhibitors of Aurora B kinase from our compounds collection.

Figure 1. Aurora B inhibition studies. (Li, J.; et al. 2019)

Library Design

1. Firstly, we use the crystal structure of human Aurora B complexed with VX680 inhibitor for in silico screening of BOC Sciences compounds collection filtered by Lipinski rules
2. Then, a molecular docking procedure is carried out to analyze the screening results
3. Immediately after, our teams perform molecular dynamics (MD) simulations and preparation of protein structures by employing GROMACS software
4. In addition, we validate the docking models and procedures

Characterization of key amino acid residues:

Ala157, Lue207, Phe88, Leu83, Val91 are defined as docking constraints

Aurora B Kinase Targeted Library Characteristics

• RMSD value of 1.2 Å between co-crystalline ligand crystal binding conformation and docking pose has proved a good prediction ability of the virtual screening
• 2D structural similarity (Tanimito≥ 0.65)
• 2D topological pharmacophore
• 2D ’hot spots’
• Isosteric and bioisosteric morphing
• 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

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 Aurora B Kinase Targeted Library design at competitive prices for global customers. Personalized and customized services of Aurora B Kinase Targeted 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!