2019-nCoV is an enveloped, positive-sense, single-stranded RNA beta-coronavirus. The 2019-nCoV genome encodes nonstructural proteins such as 3-chymotrypsin-like protease, papain-like protease, helicase, structural proteins such as spike-in glycoprotein, and accessory proteins. Papain-like protease (PLpro) is an essential coronavirus enzyme that is required to process viral polyproteins to produce functional replication complexes. PLpro is a key enzyme in the viral life cycle, and is essential for virus-cell receptor interactions during viral entry. Therefore, PLpro is considered as an attractive target for the development of antiviral drugs against SARS and MERS. To target against different coronaviruses, BOC Sciences has carefully designed a 2019-nCoV papain-like protease targeted library.
Figure 1. SARS-CoV-2 (A) Mpro and (B) PLpro binding sites. (Saa, A.; et al. 2020)
2019-nCoV Papain-Like Protease Targeted Library Design
The 2019-nCoV papain-like protease targeted library designed by BOC Sciences contains 1,700 screening compounds selected by a docking-based virtual screening. We carry out molecular docking based on the crystal structure of the SARS CoV-2 papain-like protease in a complex with the peptide inhibitor VIR250.
Here is the design process of 2019-nCoV papain-like protease targeted library:
- Firstly, all compounds in the BOC Sciences HTS compound set are docked into the PLpro catalytic site with several intermolecular hydrogen bond constraint sets
- Libraries are then selected based on the docking score values and examination of the formed intermolecular contacts
- Finally, PAINS compounds as well as compounds with toxic and reactive groups are removed from the library using a proprietary filter
2019-nCoV Papain-Like Protease Targeted Library Characteristics
- 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. (C) Binding modes of SARS-CoV-2 PLpro inhibitors (VIR250 and VIR251) at the active site, (D) Interaction of VIR250 with the amino acid residues at active site of SARS-CoV-2 PLpro. (Saa, A.; et al. 2020)
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 2019-nCoV Papain-Like Protease Targeted Library design at competitive prices for global customers. Personalized and customized services of 2019-nCoV Papain-Like Protease 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
- Saa, A.; et al. Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors. Bioorganic & Medicinal Chemistry. 2020. 29.
