Use of Crystallography and Molecular Modeling for the Inhibition of the Botulinum Neurotoxin A Protease
| Autor: | Lewis Turner, Alexander Lund Nielsen, Lucy Lin, Antonio J. Campedelli, Nicholas Silvaggi, Jason Chen, Amanda E. Wakefield, Karen N. Allen, Kim janda |
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| Rok vydání: | 2021 |
| Předmět: | |
| DOI: | 10.26434/chemrxiv.14743893 |
| Popis: | We have used crystal structures and molecular modeling to evaluate inhibitor binding modes and design a series of compounds to take advantage of a new, cryptic, hydrophobic sub-pocket. This is a classical SBDD approach to improving enzyme/inhibitor interactions. |
| Databáze: | OpenAIRE |
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