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Use of Crystallography and Molecular Modeling for the Inhibition of the Botulinum Neurotoxin A Protease

08 June 2021, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

BoNT/A
SBDD, structure-based drug design
enantioselectivity
hydroxamate
SARs
pi-pi stacking

Supplementary materials

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TOC for Chemrxiv
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Supplementary Information
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Version History

Jun 08, 2021 Version 1

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License

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.14743893.v1
D O I: 10.26434/chemrxiv.14743893.v1 [opens in a new tab]

Funding

R01 AI153298
PGSD3-502274

Author’s competing interest statement

There are no conflicts of interest to declare.

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