The ongoing COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection has been devastating for all people worldwide. The SARS-CoV-2 helicase (nonstructural protein 13, NSP13) is essential for coronavirus replication. It is capable of separating double-stranded RNA (dsRNA). Scientists have attempted to study the key sites where the helicase binds template RNA, providing critical structural information for developing inhibitors against the helicase. Thus, the identification of small molecules that specifically target the replication apparatus has shown the greatest potential for antiviral drug discovery.
In order to develop the SARS-CoV-2 helicase targeted library, BOC Sciences is focused on offering compounds with predicted activity against this vital protein.
Figure 1. Virion structure and genomic organization of SARS-CoV-2. (Chiem, K.; et al. 2020)
SARS-CoV-2 Helicase Targeted Library Design
- Firstly, we employ a receptor-based virtual screening strategy using a homology model of SARS-CoV-2 NSP13
- Then, our scientists carry out the docking process against molecules from the BOC Sciences drug-like library into helicase active site
- Finally, we perform the final selection of compounds by examining the enzyme active site’s key structural determinants for the ligand binding, docking scores, and intermolecular hydrogen bonds with key active site’s amino acid residues
Table1. Physicochemical parameters for the BOC Sciences SARS-CoV-2 Helicase Targeted Library
| Parameter | Value |
| MW | 396.4 |
| ClogP | 3.4 |
| SlogP | -5.4 |
| Number of Rotatable Bonds | 4.4 |
| Number of H Donors | 0.9 |
| Number of H Acceptors | 4.9 |
| Number of Halogen Atoms | 0.4 |
| Number of Rings | 4 |
| Compounds with ‘undesirable’ functionalities | Removed |
| Number of Rings | 0-5 |
| Number of Aromatic Rings | 0-175 |
| Fraction of SP3-Hybridized Carbons | 0.2 |
| PSA | 88 |
SARS-CoV-2 Helicase Targeted Library Characteristics
- 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 SARS-CoV-2 Helicase Targeted Library design at competitive prices for global customers. Personalized and customized services of SARS-CoV-2 Helicase 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!
Reference
- Chiem, K.; et al. Generation of Recombinant SARS‐CoV‐2 Using a Bacterial Artificial Chromosome. Current Protocols in Microbiology. 2020. 59(1).
