Fragment-based Drug Discovery (FBDD) for the Antiviral Drug Discovery of Coronavirus

With the SARS-CoV-2 (novel coronavirus, formerly known as 2019-nCoV) spreads around the world, scientists are speeding up the search for drugs that can treat COVID-19, a disease caused by the virus. Fragment-based drug discovery (FBDD) is a powerful tool for finding drug cues and plays an important role in the efficient development of specific and broad-spectrum antiviral agents. Creative Biostructure is a leading contract service provider for structure-based drug design (SBDD), and we currently provide FBDD services for the development of antiviral agents against coronavirus infection.

Brief Introduction to FBDD

FBDD is an extension of structure-based drug development methods. This method firstly finds the active fragments through random screening of fragment libraries, and then obtains the three-dimensional (3D) structure of the fragments binding to the target protein, subsequently, SBDD methods are adopted to optimize and link these active small molecules until obtaining potential lead compounds or candidates.

Figure 1. Fragment-based screening. (Adapted from Joseph-McCarthy D.; et al. 2014)

High-throughput screening (HTS) technology can test a large number of different chemicals against the target. After screening millions of compounds, the identified compounds are optimized into potential lead compounds. Compared with traditional HTS and other methods, FBDD has several significant advantages. For example, the active fragments found are conducive to optimization, the obtained active molecules are highly druggable, and there is a higher probability of discovering seed/lead compound. Therefore, FBDD is an increasingly used method in the pharmaceutical industry.

FBDD Services for the Antiviral Drug Discovery of Coronavirus

For the development of antiviral drugs, FBDD is one of the latest and most advanced technologies for discovering high-quality seed/lead compounds. The fragment-based antiviral agent discovery service provided by Creative Biostructure includes the following important technical links, namely fragment library design and construction, screening of active fragments, and structural modification of active fragments to lead compounds.

Figure 2. Integrated FBDD platform

For unknown target proteins, we can build the 3D structural model of the target through homology modeling or obtain the structure with atomic resolution by using structural biology techniques. We also provide a variety of fragment screening methods to determine the exact binding fragments, such as NMR spectroscopy, X-ray crystallography, surface plasmon resonance (SPR), mass spectrometry, fluorescence-based thermal shift, computer-aided fragment detection, etc.

If you are interested in our FBDD services, our scientists will enthusiastically discuss your antiviral drug development project with you. Our customer service representative is available 24 hours a day from Monday to Sunday.

Contact us to discuss your project!

Reference

1. Joseph-McCarthy D.; et al. Fragment-based lead discovery and design. Journal of Chemical Information and Modeling. 2014, 54(3): 693-704.