Title : Rationalization of the inhibition activity of structurally related organometallic compounds against the drug target cathepsin B by DFT.

Pub. Date : 2010 Jun 21

PMID : 20467693






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1 In order to build up a rational for the observed differences, DFT calculations of the metal complexes adducts with N-acetyl-l-cysteine-N"-methylamide, a mimic for the Cys residue in the cathepsin B active site, were performed to provide insights into binding thermodynamics in solution. Cysteine cathepsin B Homo sapiens