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Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches

Vsevolod Katritch, Chelsea M. Byrd, Vladimir Tseitin, Dongcheng Dai, Eugene Raush, Maxim Totrov, Ruben Abagyan, Robert Jordan, Dennis E. Hruby
2007 Journal of Computer-Aided Molecular Design  
The 3D model of the I7L ligand binding site was used to perform covalent docking and VLS of a comprehensive library of about 230,000 available ketone and aldehyde compounds.  ...  These experimental results both validate our I7L ligand binding model and provide initial leads for rational optimization of poxvirus I7L proteinase inhibitors.  ...  Outside of the Poxviridae, I7L has only a distant homology to ubiquitin-like proteases (ULPs) of viral [10, 11] and eukaryotic [12] [13] [14] origin.  ... 
doi:10.1007/s10822-007-9138-7 pmid:17960327 fatcat:dza64g2aljawnibhkozwtpi7nq

Theory and Applications of Covalent Docking in Drug Discovery: Merits and Pitfalls

Hezekiel Kumalo, Soumendranath Bhakat, Mahmoud Soliman
2015 Molecules  
The present art of drug discovery and design of new drugs is based on suicidal irreversible inhibitors. Covalent inhibition is the strategy that is used to achieve irreversible inhibition.  ...  design workflows; (iv) applications covalent docking: case studies and (v) shortcomings and future perspectives of covalent docking.  ...  Lastly, authors like to acknowledge the Centre of High Performance Computing (CHPC), Capetown for financial and technical supports.  ... 
doi:10.3390/molecules20021984 pmid:25633330 fatcat:lphyxur5tndspj7oxeomiuttda