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StructuralGenomicsConsortium / CNP24-NSP10_14-Frags

This project aims to develop potent inhibitors of NSP14/NSP10 for the treatment of (CoV-19), Targeting the NSP14 and NSP10 interacting interface with small molecules or peptides could be a smart strategy to obstruct replication processes of coronaviruses (CoVs).
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Community synthesis of Merged Fragments vs Nsp10/14 Interface #8

Open HadiaAmahli opened 5 months ago

HadiaAmahli commented 5 months ago

Our computational chemistry collaborator team at UNC (University of North Carolina) generated 25 compounds see csv file attached using Fragmenstein by merging or linking 8 fragments from cluster C and 3 fragments from cluster B for 11 total, the structures are as follows:

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All these structures are filtered through the MedChem software(as Aggregator advisor, stoplight, SwissADME and The Pains Remover that we use in our project, based on these results, here are the best compounds that we are seeking the community to contribute to their synthesis as they are commercially unavailable:

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HadiaAmahli commented 4 months ago

Since the synthesis of the above 6 compounds is quite challenging, we requested from our computational chemist @ Joshua Earl Hochuli to find more synthetically viable compounds to seek then the community contribution in their synthesis.