The blood-brain barrier (BBB) is used to describe the unique properties of the microvasculature of the central nervous system (CNS). CNS vessels contain a range of additional properties that allow them to tightly regulate molecular, ionic and cellular motility between the blood and CNS. This severely restricted barrier capacity allows the BBB ECs to tightly regulate CNS homeostasis, which is essential to allow for proper neuronal function and protect the CNS from toxins, pathogens, inflammation, injury and disease. The restrictive nature of the BBB provides a barrier to drug delivery to the CNS, and significant efforts have been made to generate ways to modulate or bypass the BBB for delivery of therapies. BBB dysfunction can lead to ionic dysregulation, altered signaling homeostasis, and entry of immune cells and molecules into the CNS, resulting in neuronal dysfunction and degeneration.
BOC Sciences has established a CNS BBB screening library for novel CNS targets discovery.
Figure 1. Different neurological biomarkers clinically used and its potential role in the perioperative period. (Cata, J. P.; et al. 2011)
CNS BBB Library Design
Drug discovery within CNS area has specific and unique demands for physicochemical and structural properties of comounds:
- Machine learning method
Multiple fingerprints, hybrid 2D QSAR/Fingerprint mode, Kernel Chemical Classification/Regression (KCC), MPO for the CNS therapeutic area
- 3D shape similarity virtual screening
- Structure-based docking
Multiple receptor conformation 4D docking and ligand-based ensemble receptor docking
CNS BBB Library Characteristics
BOC Sciences’ CNS BBB library includes nearly 23,000 therapeutically relevant compounds that are carefully selected from our proprietary collection of HTS compounds to meet the parameters listed in the table below.
Table1. The summary of the BOC Sciences CNS BBB Library characteristics
| Parameter | Value |
| MW | 200-550 |
| LogP | -2-4 |
| TPSA | 0-100 Å2 |
| Number of H Donors | ≤2 |
| Number of H Acceptors | ≤7 |
| Number of Rotatable bonds | ≤10 |
| Number of Rings | 0-5 |
| logP | 0-6 |
| Number of H-bonding | ≤8 |
| Number of Carboxylic acid group | ≤1 |
| Number of Amide groups | ≤1 |
| CNS BBB | ≥4 |
| Number of Heavy Atoms | 10-40 |
| Fraction CSP3 | 0-1 |
| CNS | ≥1 |
| pKa ma | -5-30 |
| pKa mb | 4-12 |
| QED | 0.3-1 |
| PBF | 0-1.5 |
| Number of Aromatic Heterocycles | 0-3 |
| Number of Saturated Hetercycles | 0-3 |
| Number of Aliphatic Hetercycles | 0-3 |
Features of CNS BBB Library
- All PAIN and reactive compounds are excluded from selection by internal filter applications
- Structurally diverse subset, with the option to favor hit discovery
- Structural analogs available for SAR studies
- All compounds are continually updated
- Compound cherry-picking service is available
Figure 2. Potential causes and biomarkers of injuries of the CNS. BBB. (Cata, J. P.; et al. 2011)
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 CNS BBB Library design at competitive prices for global customers. Personalized and customized services of CNS BBB 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!
Reference
- Cata, J. P.; et al. Neurological biomarkers in the perioperative period. Br J Anaesth. 2011(6): 844-858.
