We are thrilled to announce the target structure for this year’s Drugathon event: The non-structural protein 10 (Nsp10) from SARS CoV-2!
Drugathon’s objective is to collectively work on the same pdb file for 24 hours, with the goal of designing potential drug candidates that specifically target this crucial structure, which plays a critical role in the virus’s replication cycle.
During the session, participants will have the opportunity to submit their compound ideas in real-time, which will be shared with others as an intermediate result. Once the submission deadline is reached, BioSolveIT will validate the outcomes and explore the vast Chemical Spaces of our collaboration partners to check for the availability of identical molecules and close analogs on the commercial market. The most promising candidates will be selected for acquisition, and BioSolveIT will provide $10,000 to cover the associated costs.
Finally, the synthesized compounds will undergo antiviral activity testing in collaboration with the Helmholtz HIPS Institute and the Hirsch Group. This collaborative effort will enable us to assess the compounds’ effectiveness against the virus.
This year brings forth a range of thrilling and valuable twists:
Firstly, four complexes of Nsp10 that contain fragment molecules have recently been published (highlighted in green). These publications offer intriguing possibilities for the advancement of fragment growth strategies using the co-crystallized ligands as starting points. Secondly, a druggable cavity near the pocket where the fragments bind has been proposed. BioSolveIT took advantage of this opportunity and conducted docking experiments with numerous other fragments, ultimately selecting 100 diverse candidates with favorable interactions (highlighted in blue). As a result, users now have a multitude of ideas to explore, including growing from one binding site to another, merging and linking of fragments, or simply improving the structure of the suggested candidates.
Don’t delay any further and seize the opportunity to participate in this unique event!
To join the session, please complete the registration process by following this link.