Computational inhibition studies of the human proteasome by argyrin-based analogues with subunit specificity
Loizidou, Erika 
ORCID: https://orcid.org/0000-0002-4834-6639 and Zeinalipour-Yazdi, Constantinos D.
(2014)
Computational inhibition studies of the human proteasome by argyrin-based analogues with subunit specificity.
Chemical Biology and Drug Design, 84
(1)
.
pp. 99-107.
ISSN 1747-0277
[Article]
(doi:10.1111/cbdd.12298)
Abstract
A computational procedure was developed to study the subunit-specific interactions of the proteasome inhibitors argyrin A and F, with the aim of indentifying the determinants of subunit selectivity. Three-dimensional models of humanized proteasome active sites β1, β2 and β5 were developed and subsequently used in molecular docking simulations with the argyrin analogues. The subunit selectivity exhibited by each analogue could be explained based on the site-specific interactions and a probability-based specificity parameter derived in this study. A rational approach that involved maximizing site-specific interactions was followed to guide the design of new argyrin analogues as specific inhibitors of the caspase-like (β1 site) activity.
| Item Type: | Article |
|---|---|
| Research Areas: | A. > School of Science and Technology > Natural Sciences |
| Item ID: | 14372 |
| Useful Links: | |
| Depositing User: | Erika Loizidou |
| Date Deposited: | 06 Mar 2015 13:20 |
| Last Modified: | 03 Nov 2020 23:50 |
| URI: | https://eprints.mdx.ac.uk/id/eprint/14372 |
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