期刊
CHEMICAL BIOLOGY & DRUG DESIGN
卷 84, 期 1, 页码 99-107出版社
WILEY
DOI: 10.1111/cbdd.12298
关键词
3D humanized proteasome models; argyin F; argyrin A; drug design; molecular modeling; proteasome inhibitors; subunit selectivity
资金
- Marie Curie International Reintegration Grant [FP7-PEOPLE-2007-4-3-IRG-204263]
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 1, 2 and 5 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 (1 site) activity.
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