Nowadays, a great number of drug developers are turning to a broad selection of antiviral compounds. Antiviral drugs are widely used to treat chronic or life-threatening viral infections including: Coronaviruses like COVID-19, Ebola, influenza including H1N1 (swine flu), genital herpes, hepatitis B and C, and human immunodeficiency virus (HIV). Antiviral medications can ease symptoms, and shorten the time it takes to get the flu and Ebola infections. They can therefore ride body of these viruses effectively.
BOC Sciences is capable of designing a strategy that combines both ligand-based and structure-based approaches to deliver a novel antiviral library.
Figure 1. Schematic illustration of the viral entry mechanism of SARS-CoV-2 to host cell through ACE2 receptor (left) and structure representation of S-RBD interaction with ACE2 (right). (Hu, X.; et al. 2021)
Antiviral Library Design
a. Firstly, our professional experts collect a large number of relevant protein crystal structures of antiviral molecular targets from a wide range of commercial protein database to identify key features of the protein-ligand binding mechanism：
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b. Then, a reference set of antiviral molecules is extracted, in which the compounds with the highest antiviral activity are successfully clustered. The top compounds of each set are docked into the crystal structure of the corresponding target to obtain the corrective bioactive conformation
c. At BOC Sciences, we mainly employ docking approach and pharmacophore search methods for the selection of the most promising antiviral-related compounds:
- For targets with unresolved structures, the bioactive conformation of the inhibitor is predicted by rigid alignment of the generated conformations and statistical analysis
- These aligned structures will be further used for pharmacophore modeling in silico
Figure 2. Screened drug-binding modes for antiviral drugs targeting SARS-CoV-2 nucleocapsid and spike proteins. (Hu, X.; et al. 2021)
Antiviral Library Characteristics
- No PAINS or toxic substances/unwanted functions: filtered by strict ‘Ro5-like’ physicochemical and most stringent in-house structural filters
- Valuable tool for finding the most promising GPCR drugs
- 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
- 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 Antiviral Library by Combined Ligand-Based and Structure-Based Approaches design at competitive prices for global customers. Personalized and customized services of Antiviral Library by Combined Ligand-Based and Structure-Based Approaches 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
- Hu, X.; et al. The study of antiviral drugs targeting SARS-CoV-2 nucleocapsid and spike proteins through large-scale compound repurposing. Heliyon. 2021. 7(3): e06387.
