Document Detail

In silico carborane docking to proteins and potential drug targets.
MedLine Citation:
PMID:  21774557     Owner:  NLM     Status:  Publisher    
The presence of Boron atoms has made Carboranes, C2B10H12, attractive candidates for boron neutron capture therapy. Because of their chemistry and possibly in conjugation with proteins, they can also be used to enhance interactions between pharmaceuticals and their targets and to increase the in vivo stability and bioavailability of compounds that are normally rapidly metabolized. Carboranes are isosteric to a rotating phenyl group, which they can substitute successfully in biologically active systems. A reverse ligand-protein docking approach was used in this work to identify binding proteins for the carborane. The screening was carried out on the drug target database PDTD that contains 1207 entries that cover 841 known and potential drug targets with structures taken from the Protein Data Bank. First, to validate the protocol, it was applied to three crystal structures of proteins where carborane derivatives were present. Then, the model was applied to systems where the protein structure is available, but the site of binding of carborane has not been reported. These systems were used for further validation of the protocol, while simultaneously providing a new insight into the interactions between cage and protein. Finally, the screening was carried out on the database to reveal potential carborane binding targets of interest for biological and pharmacological activity. Carboranes were predicted to bind well to protease and metalloprotease Enzymes. Other carborane pharmaceutical targets were also discussed together with possible protein carriers.
Matteo Calvaresi; Francesco Zerbetto
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-7-21
Journal Detail:
Title:  Journal of chemical information and modeling     Volume:  -     ISSN:  1549-960X     ISO Abbreviation:  -     Publication Date:  2011 Jul 
Date Detail:
Created Date:  2011-7-21     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101230060     Medline TA:  J Chem Inf Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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