Key note: Lessons learned from SARS-CoV2 drug screening campaigns - Patrick Reinke
Автор: CCP4
Загружено: 2025-01-05
Просмотров: 318
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The Covid-19 pandemic has led to some major collaborations in which large-scale projects were organized. One of these was the SARS-CoV-2 task force at DESY, which involved more than 100 scientists from all over the world. An X-ray crystallographic screening of the SARS-CoV-2 main protease was carried out, in which 5953 compounds from two repurposing libraries were tested. Within one month, almost 7000 crystals were measured on PETRAIII
beamlines P11, P13 and P14 generating 3757 datasets. The pipeline for automatic processing, refinement and hit finding was set up 'on the fly'. On the one hand new software was developed, including a database called Armacord, storing important sample parameters and metadata, on the other hand established crystallographic programs such as PanDDA were used for automatic hit finding. In the end, forty-three hit binding events were
observed, leading to 29 refined structures of the main protease with bound inhibitors. The hit with the best binding and inhibition properties - calpeptin - was chemically modified to sulfo-calpeptin and tested in further studies.
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